GGen scouted 3 candidate systems for Nb–Se–{X} across 150 trials in 9.8 min, retaining 4 structures within 150 meV/atom of the hull. 4 near-hull phases were new to the database. Nb-S-Se (X=S) ranked highest with 0 phases on the hull and 2 within the cutoff, its closest at 96 meV/atom.
Metric | Value |
|---|---|
Template | Nb–Se–{X} |
Candidate elements | 3 |
Systems scanned | 3 |
Systems failed
0 |
Target crystal systems | any |
Near-hull cutoff | 150 meV/atom |
Total trials | 150 |
Structures kept | 159 |
Phases on the hull | 0 |
Phases within cutoff | 4 |
New compositions | 4 |
New polymorphs | 0 |
Top system | Nb-S-Se (X=S) |
Best hull distance | 96 meV/atom |
Structures exported | 4 |
Total compute time | 9.8 min |
The shared GGen database carries the published structures for the scanned systems, so a generated phase whose composition is absent from them is new, and one whose space group is absent is a new polymorph. Hull counts cover compounds only.
Metric | Value |
|---|---|
Structures known | 1,271 |
Generated by GGen | 963 |
From Alexandria | 162 |
From the Materials Project | 146 |
Unique formulas | 286 |
Subsystems covered | 15 |
Phases on the hull | 33 |
Phases within 150 meV/atom | 99 |
Exploration runs | 10 |
Last explored | 2026-08-02T13:24:26 |
Systems are ranked by hull occupancy, then by their closest structure.
Rank | System | X | Best E_hull (meV/atom) | On hull | Near hull | New | Trials | Best phase | Status |
|---|---|---|---|---|---|---|---|---|---|
1 | Nb-S-Se | S | 96 | 0 | 2 | 2 | 50 | Nb2S13Se5 / P1 | ok |
2 | Nb-Se-Te | Te | 97 | 0 | 2 | 2 | 50 | Nb14SeTe / Cm | ok |
3 | Bi-Nb-Se | Bi | - | 0 | 0 | 0 | 50 | - | ok |
# | System | Formula | Space group | Crystal system | E_hull (meV/atom) | On hull | Novelty | Atoms |
|---|---|---|---|---|---|---|---|---|
1 | Nb-S-Se | Nb2S13Se5 | P1 (#1) | triclinic | 96 | no | new composition | 20 |
2 | Nb-Se-Te | Nb14SeTe | Cm (#8) | monoclinic | 97 | no | new composition | 32 |
3 | Nb-S-Se | NbS3Se15 | P1 (#1) | triclinic | 121 | no | new composition | 19 |
4 | Nb-Se-Te | NbSe9Te | P1 (#1) | triclinic | 127 | no | new composition | 11 |
Each structure below is its own CIF file, ready to hand to another route.
Nb2S13Se5 in P1 (#1), 96 meV/atom above the hull, 20 atoms.
GGen Nb-S-Se candidate: P1 (#1), 96 meV/atom above the hull, 20 atoms
Nb14SeTe in Cm (#8), 97 meV/atom above the hull, 32 atoms.
GGen Nb-Se-Te candidate: Cm (#8), 97 meV/atom above the hull, 32 atoms
NbS3Se15 in P1 (#1), 121 meV/atom above the hull, 19 atoms.
GGen Nb-S-Se candidate: P1 (#1), 121 meV/atom above the hull, 19 atoms
Parameter | Value |
|---|---|
Candidate elements | S, Te, Bi |
Trials per composition | 5 |
Max stoichiometries | 10 |
Min atoms | 2 |
Max atoms | 20 |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Full ranking, retained near-hull hits, and the scan parameters needed to reproduce this scout
4 near-hull structures from the scouted systems, with a manifest mapping each CIF to its system, rank, and hull distance
GGen scouted 3 candidate systems for Nb–Se–{X} across 150 trials in 9.8 min, retaining 4 structures within 150 meV/atom of the hull. 4 near-hull phases were new to the database. Nb-S-Se (X=S) ranked highest with 0 phases on the hull and 2 within the cutoff, its closest at 96 meV/atom.
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