GGen ran 1,000 trials across 100 Co-Fe-Sb stoichiometries in 18.5 min, keeping 939 relaxed structures. 31 of them landed within 150 meV/atom of the convex hull, 30 of which the database had not seen before. The leading generated candidate is Co4Fe6 in P4/m (#83), which sits on the hull (new polymorph).
GGen ran 1,000 trials across 100 Co-Fe-Sb stoichiometries in 18.5 min, keeping 939 relaxed structures. 31 of them landed within 150 meV/atom of the convex hull, 30 of which the database had not seen before. The leading generated candidate is Co4Fe6 in P4/m (#83), which sits on the hull (new polymorph).
Metric | Value |
|---|---|
Chemical system | Co-Fe-Sb |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 939 across 103 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 1 |
Phases within 150 meV/atom | 30 |
New compositions | 27 |
New polymorphs | 3 |
Best hull distance | 0 meV/atom (Co4Fe6) |
Wall time | 18.5 min |
The shared GGen database carries the published structures for this system, so a generated phase whose formula is absent from them is a new composition, and one whose space group is absent is a new polymorph. Hull counts cover compounds only.
Metric | Value |
|---|---|
Structures known | 14,476 |
Generated by GGen | 14,222 |
From Alexandria | 204 |
From the Materials Project | 50 |
Hull distances are computed against every Co-Fe-Sb structure in the shared GGen database, so phases from earlier runs and from the Materials Project appear alongside this run's candidates.
# | Formula | Space group | Crystal system | E_hull (meV/atom) | On hull | Novelty | Source |
|---|
Showing the 25 closest of 377 phases; the summary JSON below has the full list.
Each structure below is its own CIF file produced by this run, ready to hand to another route.
Co4Fe6 in P4/m (#83), on the hull, -7.970 eV/atom, 10 atoms.
GGen Co-Fe-Sb candidate: P4/m (#83), on the hull, -7.970 eV/atom, 10 atoms
Co6Fe10 in Im-3m (#229), 0 meV/atom above the hull, -8.003 eV/atom, 16 atoms.
GGen Co-Fe-Sb candidate: Im-3m (#229), 0 meV/atom above the hull, -8.003 eV/atom, 16 atoms
Co2Fe13 in C2/m (#12), 2 meV/atom above the hull, -8.291 eV/atom, 30 atoms.
GGen Co-Fe-Sb candidate: C2/m (#12), 2 meV/atom above the hull, -8.291 eV/atom, 30 atoms
The hull is drawn from every Co-Fe-Sb structure in the database, published and generated alike, so the binary phases that shape it appear alongside this run's candidates.
Interactive phase diagram built from every Co-Fe-Sb structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1073.8 | 97% |
Candidate relaxation gpu | 903.4 | 81% |
Candidate generation cpu |
Parameter | Value |
|---|---|
Min atoms | 2 |
Max atoms | 16 |
Trials per composition | 10 |
Max stoichiometries | 100 |
Structured exploration summary, parameters, database stats, and stable phase metadata
Unique formulas |
506 |
Subsystems covered | 7 |
Phases on the hull | 13 |
Phases within 150 meV/atom | 377 |
Exploration runs | 4 |
Last explored | 2026-08-22T08:49:31 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Co2Fe14 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.303 | 16 | 11.6 |
2 | Co3Fe5 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.003 | 16 | 11.5 |
3 | Co4Fe4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.834 | 2 | 11.5 |
4 | Co4Fe6 | P4/m (#83) | tetragonal | 0 | yes | new polymorph | GGen | yes | -7.970 | 10 | 11.5 |
5 | Co5Fe11 | Amm2 (#38) | orthorhombic | 0 | yes | new polymorph | GGen | no | -8.082 | 32 | 11.6 |
6 | Co7Fe9 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.920 | 16 | 11.5 |
7 | CoFe15 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.369 | 32 | 11.5 |
8 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | no | -8.160 | 4 | 11.6 |
9 | CoSb | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -5.772 | 4 | 16.9 |
10 | CoSb3 | Im-3 (#204) | cubic | 0 | yes | reference | MP | no | -5.061 | 16 | 23.7 |
11 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
12 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
13 | FeSb2 | Pnnm (#58) | orthorhombic | 0 | yes | reference | MP | no | -5.603 | 6 | 20.2 |
14 | Co2Fe6 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.160 | 4 | 11.6 |
15 | CoFe24 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.393 | 50 | 11.5 |
16 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | no | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
17 | CoFe20 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.385 | 42 | 11.5 |
18 | Fe9Co7 | Pm-3m (#221) | cubic | 0 | no | reference | MP | no | -7.920 | 16 | 11.5 |
19 | CoFe11 | P2/m (#10) | monoclinic | 0 | no | new composition | GGen | no | -8.347 | 12 | 11.5 |
20 | CoFe13 | C2/m (#12) | monoclinic | 0 | no | new polymorph | GGen | no | -8.360 | 28 | 11.5 |
21 | Co2Fe2 | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.833 | 2 | 11.5 |
22 | Co8Fe8 | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.833 | 2 | 11.5 |
23 | Fe3Co | P4/mmm (#123) | tetragonal | 0 | no | reference | MP | no | -8.159 | 4 | 11.6 |
24 | CoFe | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.833 | 2 | 11.5 |
25 | Co4Fe12 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.159 | 4 | 11.6 |
120.2 |
11% |
Terminal generation | 31.6 | 3% |
Hull and stability | 1.9 | 0% |
Setup and load | 1.1 | 0% |
Enumeration | 0.3 | 0% |
Finalization | 0.0 | 0% |
Total | 1108.7 | 100% |
Crystal systems |
tetragonal, hexagonal, orthorhombic |
Min element fraction | {'Fe': 0.4} |
Max element fraction | {'Sb': 0.2} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Selected stable or near-hull GGen candidates as CIF files