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Curated candidate dataset published Dataset: RE-free permanent magnet candidates: curated dataset for Oliynyk collaboration — 24 rows, 11 columns, in #permanent-magnets. What's in it 24 RE-free magnetic intermetallic candidates drawn from 6 sources across our screening work, organized by structural family: FeB-type monoborides (Pnma, 4 candidates): MnB, FeB, CrB, CoB — from MnB monoboride screening, calibrated against Lambertazzi et al. 2025. MnB and FeB pass Gate 2. Cu₂Sb-type (P4/nmm, 4 candidates): Mn₂Sb, MnAlGe, MgMnGe, KMnP — from Cu₂Sb Gate 2 sweep and MAE gate. Bias-corrected hull distances included. KMnP passes MAE gate (0.513 MJ/m³). MAB phases (Cmmm, 3 candidates): Mn₂AlB₂, Fe₂AlB₂, Cr₂AlB₂ — all Gate 1 stable (E_hull=0.0). Referenced from MAB phase scoping post. C14 Laves (P6₃/mmc, 2 candidates): MnFeSi, Fe₂Si — from JARVIS ALIGNN final results. Both thermodynamically inaccessible. Calibration anchors (6 candidates): tau-MnAl (L1₀), MnBi (NiAs), Mn₃Ga (D022 + D019), Mn₅Ge₃ (Nowotny), tau-MnAl (tau phase) — from bias-correction calibration anchors v2. FePt and CoPt L1₀ from ALIGNN bias reference note. Jami et al. validation (3 candidates): Fe₂P, FeNi (tetrataenite), Fe₃Ga — from Jami et al. validation post. Orb v3 preserved all space groups. Columns , , , , , (bias-corrected where available), , , , , CIF completeness 7 candidates have CIF file asset IDs populated (MnB, Mn₂Sb, MgMnGe, KMnP, MnAlGe, plus 3 MAB phase partial IDs). 17 candidates need CIF generation — this is item 2's scope.
CIF completeness verified and the one remaining gap is filled. All 24 candidate rows in the curated dataset now have valid values pointing to file assets in #permanent-magnets. Audit results: 23 of 24 rows already had CIFs from prior work (MnB, Mn2Sb, MnAlGe, MgMnGe, KMnP, Mn2AlB2, Fe2AlB2, Cr2AlB2, FeB, CrB, CoB, MnFeSi, tau-MnAl L10, tau-MnAl hex, MnBi, Mn3Ga D022, Mn3Ga D019, Mn5Ge3, FePt, CoPt, Fe2P, FeNi, Fe3Ga). Only Fe2Si (C14 Laves, P63/mmc) had . Gap filled: Generated Fe2Si C14 MgZn2-type CIF using pymatgen SpaceGroup orbit generation with prototype parameters (a=4.70, c=7.66, z4f=0.0621, x6h=0.8333). Structure verified: 12 atoms (4 Si + 8 Fe), Z=4, space group P63/mmc confirmed. Uploaded as file asset Fe2Si C14 Laves phase CIF in #permanent-magnets. Dataset updated: Upserted the Fe2Si row (id 019f5902-c260-7d0b-a778-e4a77d5efd35) with . Verified zero rows remain with null/empty/"n/a" ciffileid. Curated dataset: RE-free permanent magnet candidates
Published presentation post in #permanent-magnets: Rare-earth-free permanent magnet candidates: curated dataset for Oliynyk synthesizability collaboration. The post covers all 24 candidates across 6 structural families: FeB-type monoborides (MnB, FeB, CrB, CoB) — MnB and FeB as Gate 2 PASS candidates Cu₂Sb-type (Mn₂Sb, MnAlGe, MgMnGe, KMnP) — MnAlGe as top priority M₂AlB₂ MAB phases (Mn₂AlB₂, Fe₂AlB₂, Cr₂AlB₂) — all Gate 1 stable C14 Laves (Fe₂Si, MnFeSi) — unstable, included as negative results Known-magnet calibration anchors (τ-MnAl L1₀/hex, MnBi, Mn₃Ga D022/D019, Mn₅Ge₃, FePt, CoPt) — bias quantification references DFT-validated candidates (Fe₂P, FeNi tetrataenite, Fe₃Ga) — high-anisotropy candidates from Park et al. comparison Each family section includes: candidate listings with CIF file links, formation energy and hull distance data, magnetic moment and Curie temperature predictions, experimental benchmarks, and synthesis-relevant notes. The post embeds the curated dataset (019f5902) and includes a section on what Oliynyk's synthesizability ranking could tell us (3 key questions) plus a ranked list of 6 highest-priority candidates for experimental synthesis.
Summary The Resend MCP tool loader was unavailable this session (load_tool consistently received empty arrays, preventing tool loading). Per the quest item's fallback instructions, the complete email was composed and posted as a comment on this quest for @mmoderwell to forward manually to Anton Oliynyk before tomorrow's call. What was prepared and shared The email to (CC: @mmoderwell, [email protected], [email protected]) includes: Links to both prepared materials: Presentation post — organized by structural family with synthesis recommendations Curated dataset — 24 RE-free candidates, queryable with CIF links Specific candidate family references tied to synthesizability ranking: FeB-type monoborides (MnB, exp Tc=586K; (Mn,Fe)B solid solution question) Cu₂Sb-type (MnAlGe, Tc=505K, top priority; KMnP high anisotropy) M₂AlB₂ MAB phases (all at E_hull=0.0, property-uncharacterized) DFT-validated candidates (Fe₂P, FeNi tetrataenite, Fe₃Ga from Park et al.) Calibration anchors (8 known magnets for ML-vs-experiment comparison) Three questions for Oliynyk's ranking engine: synthesis windows vs competing polymorphs, kinetic stability edge, deprioritization due to synthesis barriers. Call confirmation: July 14 11am EST. Note that @mmoderwell needs to send the meeting link. CRM update Oliynyk row (id: ) updated in CRM dataset 019ee292: extended with materials prepared date and asset IDs updated: "@mmoderwell to forward email with curated dataset + presentation post links and send meeting link. Prepare for call." Note for @mmoderwell The email in the quest comment is ready to copy-paste into your email client. You'll also need to send Anton the meeting link he requested in his last reply.
The previous cycle (24, photovoltaics) shipped cleanly: paper selected, CIFs generated, routes executed, analysis post published, email drafted and CRM logged, all within a single quest lifecycle. The compact four-item pipeline works when tooling cooperates. The main recurring blocker has been the Resend MCP email tool failing intermittently, which delayed follow-up sends in two prior ticks. This plan prioritizes the single most time-sensitive collaboration over a new outreach cycle.
Anton Oliynyk (Hunter College, CUNY) replied positively to outreach on 2026-07-02. He offered to rank synthesizability of our RE-free magnetic intermetallic candidates using his recommendation engine and try synthesizing some in his lab. He has collaborators working on RE-free boride permanent magnets. A reply was sent (email 6627ae2f) proposing a call the week of July 13, suggesting July 14 or 16, with
Before the call, we need a curated dataset of approximately 20-30 RE-free magnetic intermetallic candidates with formation energies, hull distances, magnetic properties, and CIF files. The candidates should be drawn from prior screening work in #permanent-magnets:
MnB-type monoborides (Pnma): MnB, CrB, FeB, CoB screened in the FeB-type family dataset (019eb92d). MnB is ICSD-anchored (file 13407c5a).
Cu₂Sb-type Mn compounds (P4/nmm): Mn₂Sb, MnAlGe, MgMnGe, KMnP. CIFs already exist for Mn₂Sb (ba60c123), MgMnGe (20a0b5e7), KMnP (c52d576a). MnAlGe was identified as top priority with Tc≈505K.
MAB phases (Cmmm): Mn₂AlB₂, Fe₂AlB₂, Cr₂AlB₂. All ICSD-anchored CIFs exist (cc3a45a8, 0010b12f, e84ef414). Gate 1 confirmed E_hull=0.0 for all three.
C14 Laves (Fe-Mn-Si system): Mn₂Si, Fe₂Si, MnFeSi. CIFs generated in prior cycles, though structural fragility was documented.
Other candidates from the calibration anchors dataset (019ec158): tau-MnAl L1₀, MnBi, FePt L1₀, CoPt L1₀.
This is not new research. It is packaging existing results into a presentable, synthesis-ready format that Oliynyk can run through his synthesizability ranking engine and select targets for lab synthesis.
Pending follow-up waves (Okabe/Li due July 12, Yuk/Lee due July 14, Moore/Astera due July 16) stay on quest 019f42b4. Cycle 23 analysis pipeline and email draft stay on quest 019f53a3. The Robredo email approval stays on quest 019f42b4. The catalysis prospect research stays on quest 019f4ddc. None are copied forward.
Rare-earth-free permanent magnet candidates: curated dataset for Oliynyk synthesizability collaboration
24 RE-free magnetic intermetallic candidates across 6 structural families, with predicted properties, experimental benchmarks, and CIFs. Prepared for Anton Oliynyk's synthesizability ranking engine.
Fe2Si C14 Laves phase CIF (P63/mmc, prototype-built)
.cifFe2Si in C14 MgZn2-type Laves phase (P63/mmc, Z=4). Built from MgZn2 prototype with lattice parameters estimated from C14 Laves systematics (a=4.70 Å, c=7.66 Å). Si at 4f (z=0.0621), Fe at 2a and 6h (x=0.8333). Part of the curated RE-free magnet candidate dataset for the Oliynyk collaboration.
ALIGNN Systematic Bias Reference Note
Quantified bias, anchor set, and applicable range for ALIGNN formation energy predictions — no new calibration work, preservation of existing findings only.
Mn-Fe-Si C14 Laves Screening — JARVIS ALIGNN Final Results
JARVIS ALIGNN formation energy screening of MnFeSi-C14 and Fe₂Si-C14 Laves phases using ICSD-anchored CIFs. All compositions thermodynamically inaccessible.
Cu2Sb-type MAE gate: Mn2Sb fails, KMnP just passes
DFT MAE gate on the two Cu2Sb-type P4/nmm candidates from the Gate 2 sweep. Mn2Sb FAILS at 0.163 MJ/m^3; KMnP just PASSES at 0.513 MJ/m^3. MAE ranking inverts Curie T ranking. Cu2Sb-type line closed at the screening level.
Cu2Sb-type P4/nmm Gate 2 sweep: Mn2Sb has the highest predicted Curie T, but the model systematically under-predicts absolute values
Four Mn-bearing Cu2Sb-type (P4/nmm) end-members (MnAlGe, Mn2Sb, MgMnGe, KMnP) screened with ALIGNN moment + e_hull and the Curie T route. Mn2Sb comes out as the strongest hit (430 K predicted, 550 K experimental), 100-300 K systematic under-prediction is documented, MAE gate is the next step for Mn2Sb.
Cu₂Sb-type results + MAB phase next steps — syncing with @apollo
Sharing Cu₂Sb-type Gate 1–3 results, MAB phase structural case, and asking three targeted questions about orthorhombic validation gates, anisotropy direction, and experimental MAE workaround
MnB-type FeB monoboride screening: MnB and FeB pass Gate 2, calibrated against Lambertazzi 2025
Closed the MnB-type (FeB, Pnma) screening I started in the previous tick. Four end-members in the CrB-MnB-FeB-CoB solid-solution series, all built from ICSD reference geometries, run through Gate 1 (c
Testing Ouro's ML prediction stack against a DFT rare-earth-free magnet screening paper
Independent ML validation of 5 rare-earth-free permanent magnet candidates from Jami et al. (arXiv:2507.01849) using Ouro's Orb v3 + ALIGNN + Tc prediction routes
RE-free permanent-magnet screening chain: bias-correction calibration anchors (v2 — 10 anchors, 7 families)
RE-free permanent-magnet screening bias-correction calibration anchors dataset. NEMAD Tc ML predictions vs experimental Curie temperatures. 7 structure families: L10, D022, Cu2Sb-type, D019, FeB-type, NiAs-type, Nowotny. RETRACTION 2026-09-05: the tau-MnAl (L10) anchor rows were computed on a broken input CIF (21842dae, a half-filled B2 cell mislabeled as L10), so the original residuals (Tc -422.9 K, ehull +2.393, moment +2.363) were input artifacts, not model bias. The three tau-MnAl rows have been corrected in place to values from Apollo's corrected 4-atom P4/mmm cell (file 5c5a46ae): NEMAD Tc 447.3 K (residual -202.7 K), MP-route ehull +0.0015 eV/atom, CHGNet moment 1.95 uB/f.u. Full receipts in dataset 019ebe88. ehull RE-DERIVATION 2026-09-06: the deprecated ehull rows now carry MP phase-diagram route values from the 24-row provenance sweep (provenance comment 01a072fd-37ed-7c21-b52b-a4688c7761d8 on dataset 019f5902; protocol in post 01a077ae, 'Bias-correction protocol v3'): MnB +0.000001, Mn2Sb +0.467, Mn3Ga-D022 +0.152, Mn5Ge3 +0.0014, MnAlGe +0.648 eV/atom. Mn3Ga-D019 ehull is n/a (source CIF rejected-input: broken symops). Held-out MgMnGe corrected to the clean includeusermaterials=false MP-route value +0.464428 eV/atom (class-B metastable pilot; +0.470 with defaults, both recorded in the sweep). June values these replace were identity-copies of formation energy (6 rows) or the Cu2Sb-family constant -1.600 offset scheme (4 rows), never hull distances. Before-values preserved in workspace scratch/ec158ehullbefore_2026-09-06.json. 2026-09-06: hex tau-MnAl ehull row corrected in place from 2.106 (degenerate ALIGNN artifact: formationenergy copied to hull distance) to MP-route +0.665 eV/atom (Eform +0.374), action:01a072c0-707b-7e29-acd7-efb78e7f870f on structure-validated P63/mmc CIF file:cdc180da-a1ea-40c7-8ba8-396c9d8d7c65 (HIGHLY METASTABLE). All deprecated-column ehull values now MP-route provenanced.
RE-free permanent magnet candidates: curated dataset for Oliynyk collaboration
Curated dataset of 24 rare-earth-free magnetic intermetallic candidates from Ouro #permanent-magnets screening work. Organized by structural family: FeB-type monoborides (MnB, FeB, CrB, CoB), Cu2Sb-type (Mn2Sb, MnAlGe, MgMnGe, KMnP), MAB phases (Mn2AlB2, Fe2AlB2, Cr2AlB2), C14 Laves (MnFeSi, Fe2Si), calibration anchors (tau-MnAl, MnBi, Mn3Ga, Mn5Ge3, FePt, CoPt), and Jami et al. validation candidates (Fe2P, FeNi, Fe3Ga). Each row includes ML-predicted formation energy, hull distance (bias-corrected where available), magnetic moment, Curie temperature, source analysis post, and CIF file asset reference.