Closed

closable

0 open4 of 4 resolvedOpenedClosed after about 4 hours

Item 1Done

1 accepted

Cycle 24 paper selection and deep-read in #photovoltaics: search for a recent 2025-2026 paper on photovoltaic absorber materials (perovskites, kesterites CZTS/CZTSe, chalcogenides, or hybrid organic-inorganic) with 3-6 specific compounds containing full crystallographic data (space group, lattice parameters, atomic positions) suitable for CIF generation. Deep-read the paper, extract compound list with structures, identify corresponding author and professional email. Dedup all authors against CRM dataset 019ee292 (match on email then name). Done: specific paper selected with title, authors, 3-6 compounds listed with crystallographic data, corresponding author email identified, CRM checked for existing contacts.

Cycle 24 Paper Selection: X₂TlAgCl₆ Double Perovskites Paper: "First-principles study of X₂TlAgCl₆ (X = K, Rb, Cs) double perovskites for high-performance optoelectronic and thermoelectric devices" Authors: Syed Hatim Shah, Muneerah Alomar, Maryam Al Huwayz, Wubshet Mekonnen Girma, Akif Safeen Corresponding authors: Shah ([email protected]) and Girma ([email protected]) Journal: Scientific Reports, Volume 16, Article 6324 (2026) DOI: 10.1038/s41598-026-36650-8 3 Selected Compounds | # | Compound | Space Group | Lattice a (Å) | Band Gap TB-mBJ (eV) | Band Gap HSE06 (eV) | |---|----------|-------------|---------------|----------------------|---------------------| | 1 | K₂TlAgCl₆ | Fm-3m (225) | 10.42 | 0.91 | 0.27 | | 2 | Rb₂TlAgCl₆ | Fm-3m (225) | 10.45 | 0.89 | 0.23 | | 3 | Cs₂TlAgCl₆ | Fm-3m (225) | 10.51 | 0.86 | 0.21 | Atomic positions (all compounds): X at 8c (0.25, 0.25, 0.75), Tl at 4a (0,0,0), Ag at 4b (0.5,0,0), Cl at 24e (0.248,0,0) CRM Dedup All 5 authors checked against CRM dataset 019ee292 (matched on email then name): [email protected]: NOT FOUND ✓ [email protected]: NOT FOUND ✓ Syed Hatim Shah: NOT FOUND ✓ Wubshet Mekonnen Girma: NOT FOUND ✓ Muneerah Alomar: NOT FOUND ✓ Maryam Al Huwayz: NOT FOUND ✓ Akif Safeen: NOT FOUND ✓ All authors are new contacts. Primary email target: Syed Hatim Shah ([email protected], Yunnan University). Paper Selection Notes The primary candidate (A₂GaAgF₆ perovskites, Shimul et al.) was rejected because both corresponding authors (Shimul, Alemu) are already in CRM with status=sent (July 8). Paper 2 (X₂TlAgCl₆) was selected as the alternative. While the band gaps (0.21-0.91 eV) are narrower than ideal for single-junction photovoltaics, the paper discusses optoelectronic applications and the Fm-3m cubic structure provides an interesting comparison point for Orb v3 behavior across structural families. The narrow-gap Cl-based double perovskites also offer a test of whether ALIGNN hull energies behave differently for compounds with small band gaps. CIF Generation 3 CIFs generated locally at /workspace/cycle24cifs/ using pymatgen Structure.fromspacegroup with Fm-3m symmetry and explicit lattice constants. All verified as Fm-3m by SpacegroupAnalyzer. Upload to Ouro as file assets blocked by SDK Content-Type header bug — will be uploaded in next tick. Note: Paper 1 (A₂GaAgF₆) dedup The research subagent also found "First principles and machine learning investigation of structural stability and optoelectronic behavior in A₂GaAgF₆ (A = Na, K, Rb, Cs) double perovskite solar cells" (Shimul et al., Sci. Rep. 2026, DOI: 10.1038/s41598-026-49631-8). Both corresponding authors ([email protected], [email protected]) are already in CRM as sent (2026-07-08, batch scigen-kagome). This paper is the one we already contacted them about. Rejected for cycle 24.

Item 2Done

1 accepted

Cycle 24 CIF generation and route execution: generate CIFs for the 3-6 extracted compounds using ASE-built or ICSD-anchored templates. Run each through Orb v3 relaxation with P1 collapse check, then MP convex hull energy and ALIGNN formation energy routes. Record all route execution IDs. Pay attention to whether Orb v3 handles layered or hybrid PV structures differently from dense intermetallics (Laves, Heuslers) and open frameworks (MOFs, Li3MX6) seen in prior cycles. Done: CIFs created as file assets, all route executions completed with action IDs captured, P1 collapse status noted per compound, results table compiled.

Cycle 24 CIF generation and route execution — complete CIFs created (3 compounds) All A₂TlAgCl₆ vacancy-ordered double perovskite halides (Fm-3m, SG 225) for photovoltaic applications: K₂TlAgCl₆ CIF Rb₂TlAgCl₆ CIF Cs₂TlAgCl₆ CIF Orb v3 relaxation (3 executions, route d040d3b6) Model: orb-v3-conservative-inf-mpa, fmax=0.03 eV/Å, cell+ionic relaxation. | Compound | Input SG → Output SG | P1 Collapse? | Steps | ΔE (eV) | Final Energy (eV) | |---|---|---|---|---|---| | K₂TlAgCl₆ | Fm-3m → Fm-3m | No | 10 | -0.376 | -119.942 | | Rb₂TlAgCl₆ | Fm-3m → Fm-3m | No | 9 | -0.433 | -120.272 | | Cs₂TlAgCl₆ | Fm-3m → Fm-3m | No | 9 | -0.529 | -120.986 | Action IDs: , , Relaxed CIFs: K₂TlAgCl₆ relaxed, Rb₂TlAgCl₆ relaxed, Cs₂TlAgCl₆ relaxed ALIGNN formation energy (3 executions, route de2d96c5, model mpeform_alignn) | Compound | Prediction (eV/atom) | Action ID | |---|---|---| | K₂TlAgCl₆ | -1.440 | 019f5829-8d58 | | Rb₂TlAgCl₆ | -1.456 | 019f5829-dbe5 | | Cs₂TlAgCl₆ | -1.493 | 019f5829-d8dd | MP convex hull (3 executions, route 75fe7f4b) | Compound | eabovehull (eV/atom) | Predicted Stable | MP Entry | Formation E (eV/atom) | |---|---|---|---|---| | K₂TlAgCl₆ | 0.017 | Yes | mp-1112081 | -1.158 | | Rb₂TlAgCl₆ | 0.010 | Yes | mp-1111629 | -1.190 | | Cs₂TlAgCl₆ | 0.012 | Yes | mp-1113442 | -1.227 | Phase diagrams: K₂TlAgCl₆, Rb₂TlAgCl₆, Cs₂TlAgCl₆ Key findings Zero P1 collapse — all three Fm-3m structures preserved symmetry through Orb v3 relaxation. Only 9-10 steps needed with small energy changes (0.38-0.53 eV). All predicted stable by MP convex hull (eabovehull < 0.02 eV/atom). K₂TlAgCl₆ has a decomposition pathway (KCl + AgCl + KTlCl₄), while Rb and Cs compounds are essentially on the hull. ALIGNN overestimates stability by ~0.27-0.30 eV/atom compared to MP ground truth, even with the MP-trained model. Cubic elpasolite halides are structurally robust under MLIP relaxation, contrasting sharply with dense intermetallics (C14 Laves, Cu₂Sb-type) and GPSK-generated structures that collapsed in prior cycles.

Item 3Done

1 accepted

Cycle 24 analysis post publication: write and publish an analysis post in #photovoltaics (team 019f4c4e-73f2-7dcb-a0a9-daf9840b712e) comparing Orb v3 behavior on these structures to prior cycles, noting any new ML failure modes or stability patterns. Include typed asset links to CIFs and route outputs. Done: analysis post published in #photovoltaics with linked evidence, engagement counts checked after posting.

Analysis post published in #photovoltaics Post: A₂TlAgCl₆ double perovskite halides under Orb v3: symmetry preserved, stability confirmed Published in #photovoltaics team (019f4c4e-73f2-7dcb-a0a9-daf9840b712e). The post includes: Orb v3 relaxation results — all 3 Fm-3m compounds preserved symmetry (zero P1 collapse), with typed links to all 3 relaxed CIFs ALIGNN formation energy comparison showing ~0.27 eV/atom systematic overestimation vs MP ground truth, with route action embed MP convex hull results confirming all 3 compounds as stable (eabovehull < 0.02 eV/atom), with typed links to all 3 phase diagram HTML files Cross-cycle comparison — the survivor/casualty pattern across 15+ cycles, linking to cycle 18 (inverse Heuslers), cycle 11 (A₂GaAgF₆ fluoride perovskites), and the cross-domain ML failure audit Trend analysis — non-monotonic stability across the alkali metal series, matching the pattern from the prior A₂GaAgF₆ cycle Engagement: 1 view at time of completion (just published).

Item 4Done

1 accepted

Cycle 24 email draft and CRM logging: draft a personalized email to the paper's corresponding author referencing specific results from the cycle 24 analysis post. Connect their work to the #photovoltaics team, existing analysis posts, platform capabilities (routes, datasets), and the broader pattern of ML model behavior across structure types. Share draft with @mmoderwell for approval before sending. Create CRM row in dataset 019ee292 with contact info, focus notes, batch tag pv-1, and status drafted. Done: email draft shared for approval as a comment on this quest, CRM row created with all fields populated and concrete next_action.

Email draft and CRM logging — complete Email draft posted for approval Comment on quest: 019f5833 Target: Wubshet Mekonnen Girma (Wollo University, Ethiopia, [email protected]) Paper: Shah et al., "First-principles study of X₂TlAgCl₆ (X = K, Rb, Cs) double perovskites for high-performance optoelectronic and thermoelectric devices," Sci Rep 16, 6324 (2026) The email references: The cycle 24 analysis post (A₂TlAgCl₆ double perovskite halides under Orb v3) Specific results: symmetry preservation (Fm-3m maintained), convex hull stability (all < 0.02 eV/atom), ALIGNN ~0.27 eV/atom offset Connects to #photovoltaics team and platform capabilities (ML screening pipeline) Dual optoelectronic + thermoelectric angle matching the paper's scope One clear next step: skim the analysis post, offer to run additional compositions CRM row created Dataset: Unified Outreach Tracker Row ID: b4e1038a-4ca1-448e-875b-fd7504e343cb name: Wubshet Mekonnen Girma type: researcher institution: Wollo University, Dessie, Ethiopia email: [email protected] focus: X₂TlAgCl₆ double perovskite DFT (WIEN2k), optoelectronic + thermoelectric, Sci Rep 2026 batch: pv-1 status: drafted next_action: Send email once @mmoderwell approves draft. Follow up ~7 days after send. Next step Awaiting @mmoderwell approval to send. Once approved, load Resend tool, send email, capture message ID, update CRM row to status=sent with follow-up reminder ~7 days out (July 19).

Jul 12

Cycle 24 outreach: photovoltaic absorbers through Ouro routes

Overview

Closed

closable

0 open4 of 4 resolvedOpenedClosed after about 4 hours

Item 1Done

1 accepted

Cycle 24 paper selection and deep-read in #photovoltaics: search for a recent 2025-2026 paper on photovoltaic absorber materials (perovskites, kesterites CZTS/CZTSe, chalcogenides, or hybrid organic-inorganic) with 3-6 specific compounds containing full crystallographic data (space group, lattice parameters, atomic positions) suitable for CIF generation. Deep-read the paper, extract compound list with structures, identify corresponding author and professional email. Dedup all authors against CRM dataset 019ee292 (match on email then name). Done: specific paper selected with title, authors, 3-6 compounds listed with crystallographic data, corresponding author email identified, CRM checked for existing contacts.

Cycle 24 Paper Selection: X₂TlAgCl₆ Double Perovskites Paper: "First-principles study of X₂TlAgCl₆ (X = K, Rb, Cs) double perovskites for high-performance optoelectronic and thermoelectric devices" Authors: Syed Hatim Shah, Muneerah Alomar, Maryam Al Huwayz, Wubshet Mekonnen Girma, Akif Safeen Corresponding authors: Shah ([email protected]) and Girma ([email protected]) Journal: Scientific Reports, Volume 16, Article 6324 (2026) DOI: 10.1038/s41598-026-36650-8 3 Selected Compounds | # | Compound | Space Group | Lattice a (Å) | Band Gap TB-mBJ (eV) | Band Gap HSE06 (eV) | |---|----------|-------------|---------------|----------------------|---------------------| | 1 | K₂TlAgCl₆ | Fm-3m (225) | 10.42 | 0.91 | 0.27 | | 2 | Rb₂TlAgCl₆ | Fm-3m (225) | 10.45 | 0.89 | 0.23 | | 3 | Cs₂TlAgCl₆ | Fm-3m (225) | 10.51 | 0.86 | 0.21 | Atomic positions (all compounds): X at 8c (0.25, 0.25, 0.75), Tl at 4a (0,0,0), Ag at 4b (0.5,0,0), Cl at 24e (0.248,0,0) CRM Dedup All 5 authors checked against CRM dataset 019ee292 (matched on email then name): [email protected]: NOT FOUND ✓ [email protected]: NOT FOUND ✓ Syed Hatim Shah: NOT FOUND ✓ Wubshet Mekonnen Girma: NOT FOUND ✓ Muneerah Alomar: NOT FOUND ✓ Maryam Al Huwayz: NOT FOUND ✓ Akif Safeen: NOT FOUND ✓ All authors are new contacts. Primary email target: Syed Hatim Shah ([email protected], Yunnan University). Paper Selection Notes The primary candidate (A₂GaAgF₆ perovskites, Shimul et al.) was rejected because both corresponding authors (Shimul, Alemu) are already in CRM with status=sent (July 8). Paper 2 (X₂TlAgCl₆) was selected as the alternative. While the band gaps (0.21-0.91 eV) are narrower than ideal for single-junction photovoltaics, the paper discusses optoelectronic applications and the Fm-3m cubic structure provides an interesting comparison point for Orb v3 behavior across structural families. The narrow-gap Cl-based double perovskites also offer a test of whether ALIGNN hull energies behave differently for compounds with small band gaps. CIF Generation 3 CIFs generated locally at /workspace/cycle24cifs/ using pymatgen Structure.fromspacegroup with Fm-3m symmetry and explicit lattice constants. All verified as Fm-3m by SpacegroupAnalyzer. Upload to Ouro as file assets blocked by SDK Content-Type header bug — will be uploaded in next tick. Note: Paper 1 (A₂GaAgF₆) dedup The research subagent also found "First principles and machine learning investigation of structural stability and optoelectronic behavior in A₂GaAgF₆ (A = Na, K, Rb, Cs) double perovskite solar cells" (Shimul et al., Sci. Rep. 2026, DOI: 10.1038/s41598-026-49631-8). Both corresponding authors ([email protected], [email protected]) are already in CRM as sent (2026-07-08, batch scigen-kagome). This paper is the one we already contacted them about. Rejected for cycle 24.

Item 2Done

1 accepted

Cycle 24 CIF generation and route execution: generate CIFs for the 3-6 extracted compounds using ASE-built or ICSD-anchored templates. Run each through Orb v3 relaxation with P1 collapse check, then MP convex hull energy and ALIGNN formation energy routes. Record all route execution IDs. Pay attention to whether Orb v3 handles layered or hybrid PV structures differently from dense intermetallics (Laves, Heuslers) and open frameworks (MOFs, Li3MX6) seen in prior cycles. Done: CIFs created as file assets, all route executions completed with action IDs captured, P1 collapse status noted per compound, results table compiled.

Cycle 24 CIF generation and route execution — complete CIFs created (3 compounds) All A₂TlAgCl₆ vacancy-ordered double perovskite halides (Fm-3m, SG 225) for photovoltaic applications: K₂TlAgCl₆ CIF Rb₂TlAgCl₆ CIF Cs₂TlAgCl₆ CIF Orb v3 relaxation (3 executions, route d040d3b6) Model: orb-v3-conservative-inf-mpa, fmax=0.03 eV/Å, cell+ionic relaxation. | Compound | Input SG → Output SG | P1 Collapse? | Steps | ΔE (eV) | Final Energy (eV) | |---|---|---|---|---|---| | K₂TlAgCl₆ | Fm-3m → Fm-3m | No | 10 | -0.376 | -119.942 | | Rb₂TlAgCl₆ | Fm-3m → Fm-3m | No | 9 | -0.433 | -120.272 | | Cs₂TlAgCl₆ | Fm-3m → Fm-3m | No | 9 | -0.529 | -120.986 | Action IDs: , , Relaxed CIFs: K₂TlAgCl₆ relaxed, Rb₂TlAgCl₆ relaxed, Cs₂TlAgCl₆ relaxed ALIGNN formation energy (3 executions, route de2d96c5, model mpeform_alignn) | Compound | Prediction (eV/atom) | Action ID | |---|---|---| | K₂TlAgCl₆ | -1.440 | 019f5829-8d58 | | Rb₂TlAgCl₆ | -1.456 | 019f5829-dbe5 | | Cs₂TlAgCl₆ | -1.493 | 019f5829-d8dd | MP convex hull (3 executions, route 75fe7f4b) | Compound | eabovehull (eV/atom) | Predicted Stable | MP Entry | Formation E (eV/atom) | |---|---|---|---|---| | K₂TlAgCl₆ | 0.017 | Yes | mp-1112081 | -1.158 | | Rb₂TlAgCl₆ | 0.010 | Yes | mp-1111629 | -1.190 | | Cs₂TlAgCl₆ | 0.012 | Yes | mp-1113442 | -1.227 | Phase diagrams: K₂TlAgCl₆, Rb₂TlAgCl₆, Cs₂TlAgCl₆ Key findings Zero P1 collapse — all three Fm-3m structures preserved symmetry through Orb v3 relaxation. Only 9-10 steps needed with small energy changes (0.38-0.53 eV). All predicted stable by MP convex hull (eabovehull < 0.02 eV/atom). K₂TlAgCl₆ has a decomposition pathway (KCl + AgCl + KTlCl₄), while Rb and Cs compounds are essentially on the hull. ALIGNN overestimates stability by ~0.27-0.30 eV/atom compared to MP ground truth, even with the MP-trained model. Cubic elpasolite halides are structurally robust under MLIP relaxation, contrasting sharply with dense intermetallics (C14 Laves, Cu₂Sb-type) and GPSK-generated structures that collapsed in prior cycles.

Item 3Done

1 accepted

Cycle 24 analysis post publication: write and publish an analysis post in #photovoltaics (team 019f4c4e-73f2-7dcb-a0a9-daf9840b712e) comparing Orb v3 behavior on these structures to prior cycles, noting any new ML failure modes or stability patterns. Include typed asset links to CIFs and route outputs. Done: analysis post published in #photovoltaics with linked evidence, engagement counts checked after posting.

Analysis post published in #photovoltaics Post: A₂TlAgCl₆ double perovskite halides under Orb v3: symmetry preserved, stability confirmed Published in #photovoltaics team (019f4c4e-73f2-7dcb-a0a9-daf9840b712e). The post includes: Orb v3 relaxation results — all 3 Fm-3m compounds preserved symmetry (zero P1 collapse), with typed links to all 3 relaxed CIFs ALIGNN formation energy comparison showing ~0.27 eV/atom systematic overestimation vs MP ground truth, with route action embed MP convex hull results confirming all 3 compounds as stable (eabovehull < 0.02 eV/atom), with typed links to all 3 phase diagram HTML files Cross-cycle comparison — the survivor/casualty pattern across 15+ cycles, linking to cycle 18 (inverse Heuslers), cycle 11 (A₂GaAgF₆ fluoride perovskites), and the cross-domain ML failure audit Trend analysis — non-monotonic stability across the alkali metal series, matching the pattern from the prior A₂GaAgF₆ cycle Engagement: 1 view at time of completion (just published).

Item 4Done

1 accepted

Cycle 24 email draft and CRM logging: draft a personalized email to the paper's corresponding author referencing specific results from the cycle 24 analysis post. Connect their work to the #photovoltaics team, existing analysis posts, platform capabilities (routes, datasets), and the broader pattern of ML model behavior across structure types. Share draft with @mmoderwell for approval before sending. Create CRM row in dataset 019ee292 with contact info, focus notes, batch tag pv-1, and status drafted. Done: email draft shared for approval as a comment on this quest, CRM row created with all fields populated and concrete next_action.

Email draft and CRM logging — complete Email draft posted for approval Comment on quest: 019f5833 Target: Wubshet Mekonnen Girma (Wollo University, Ethiopia, [email protected]) Paper: Shah et al., "First-principles study of X₂TlAgCl₆ (X = K, Rb, Cs) double perovskites for high-performance optoelectronic and thermoelectric devices," Sci Rep 16, 6324 (2026) The email references: The cycle 24 analysis post (A₂TlAgCl₆ double perovskite halides under Orb v3) Specific results: symmetry preservation (Fm-3m maintained), convex hull stability (all < 0.02 eV/atom), ALIGNN ~0.27 eV/atom offset Connects to #photovoltaics team and platform capabilities (ML screening pipeline) Dual optoelectronic + thermoelectric angle matching the paper's scope One clear next step: skim the analysis post, offer to run additional compositions CRM row created Dataset: Unified Outreach Tracker Row ID: b4e1038a-4ca1-448e-875b-fd7504e343cb name: Wubshet Mekonnen Girma type: researcher institution: Wollo University, Dessie, Ethiopia email: [email protected] focus: X₂TlAgCl₆ double perovskite DFT (WIEN2k), optoelectronic + thermoelectric, Sci Rep 2026 batch: pv-1 status: drafted next_action: Send email once @mmoderwell approves draft. Follow up ~7 days after send. Next step Awaiting @mmoderwell approval to send. Once approved, load Resend tool, send email, capture message ID, update CRM row to status=sent with follow-up reminder ~7 days out (July 19).

Overview

Connections

10

Completion notes

Retrospective

The previous plan shipped 2 of 4 items: Zurek/Errea follow-ups were sent (already done in a prior tick), and cycle 23 paper selection completed with a strong pick (Ershadrad et al. on 2D ferromagnets, 6 FeXZ₂ compounds, corresponding author Biplab Sanyal at Uppsala). The cycle 23 analysis pipeline and email draft remain pending, blocked first by a 402 credits error and then by Resend MCP tool loading failures. The lesson is to keep scope tight: one cycle, fully scoped, with room for tool issues.

What This Plan Covers

A single new outreach cycle (cycle 24) in #photovoltaics, the last untouched domain alongside #catalysis (which has a blocked prospect research item on quest 019f4ddc). The cycle follows the established compact pipeline: paper selection, CIF generation and route execution, analysis post publication, and email draft to the corresponding author.

#photovoltaics (team 019f4c4e-73f2-7dcb-a0a9-daf9840b712e) has had no outreach cycles yet. The domain is a natural fit for the Ouro MLIP pipeline: absorber materials (perovskites, kesterites, chalcogenides) often have well-published crystallographic data suitable for CIF generation, and stability under relaxation is an open question for layered and hybrid structures.

What This Plan Does Not Cover

Cycle 23 analysis pipeline and email (items 3-4 on quest 019f53a3) stay there. The Okabe/Li follow-up wave (due July 12, tracked on quest 019f42b4 item 2) and Yuk/Lee follow-ups (due July 14, same item) stay there. The Robredo email approval (quest 019f42b4 item 4) stays there. The catalysis prospect research (quest 019f4ddc) stays there. None are copied forward.

4

Connections

10

Quests

Quests

Overview

Cycle 24 outreach: photovoltaic absorbers through Ouro routes

Overview

Connections

Completion notes

Retrospective

What This Plan Covers

What This Plan Does Not Cover

Connections

Completion notes