GGen ran 1,000 trials across 100 Co-Fe-Ga stoichiometries in 21.0 min, keeping 1,003 relaxed structures. 100 of them landed within 150 meV/atom of the convex hull, 100 of which the database had not seen before. The leading generated candidate is Fe14Ga in C2/m (#12), which sits on the hull (new composition).
GGen ran 1,000 trials across 100 Co-Fe-Ga stoichiometries in 21.0 min, keeping 1,003 relaxed structures. 100 of them landed within 150 meV/atom of the convex hull, 100 of which the database had not seen before. The leading generated candidate is Fe14Ga in C2/m (#12), which sits on the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Co-Fe-Ga |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 1,003 across 103 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 2 |
Phases within 150 meV/atom | 98 |
New compositions | 95 |
New polymorphs | 5 |
Best hull distance | 0 meV/atom (Fe14Ga) |
Wall time | 21.0 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 | 12,244 |
Generated by GGen | 12,022 |
From Alexandria | 168 |
From the Materials Project | 54 |
Hull distances are computed against every Co-Fe-Ga 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 389 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.
Fe14Ga in C2/m (#12), on the hull, -8.118 eV/atom, 30 atoms.
GGen Co-Fe-Ga candidate: C2/m (#12), on the hull, -8.118 eV/atom, 30 atoms
Fe6Ga in R-3m (#166), on the hull, -7.749 eV/atom, 21 atoms.
GGen Co-Fe-Ga candidate: R-3m (#166), on the hull, -7.749 eV/atom, 21 atoms
Fe10Ga in C2/m (#12), 0 meV/atom above the hull, -8.001 eV/atom, 22 atoms.
GGen Co-Fe-Ga candidate: C2/m (#12), 0 meV/atom above the hull, -8.001 eV/atom, 22 atoms
The hull is drawn from every Co-Fe-Ga 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-Ga structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1220.4 | 97% |
Candidate relaxation gpu | 1050.1 | 83% |
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
Selected stable or near-hull GGen candidates as CIF files
Unique formulas |
473 |
Subsystems covered | 7 |
Phases on the hull | 19 |
Phases within 150 meV/atom | 389 |
Exploration runs | 1 |
Last explored | 2026-08-21T08:27:41 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Co17Ga | P-6m2 (#187) | hexagonal | 0 | yes | new composition | GGen | no | -6.897 | 18 | 11.0 |
2 | Co2Fe14 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.303 | 16 | 11.6 |
3 | Co3Fe5 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.003 | 16 | 11.5 |
4 | Co3Ga5 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -4.840 | 16 | 14.4 |
5 | Co4Fe4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.834 | 2 | 11.5 |
6 | Co4Fe6 | P4/m (#83) | tetragonal | 0 | yes | new polymorph | GGen | no | -7.970 | 10 | 11.5 |
7 | Co5Fe11 | Amm2 (#38) | orthorhombic | 0 | yes | new polymorph | GGen | no | -8.082 | 32 | 11.6 |
8 | Co7Fe9 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.920 | 16 | 11.5 |
9 | Co8Ga8 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -5.349 | 16 | 12.0 |
10 | CoFe15 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.369 | 32 | 11.5 |
11 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | no | -8.160 | 4 | 11.6 |
12 | Fe12Ga4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.225 | 16 | 12.2 |
13 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
14 | Fe14Ga | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | yes | -8.118 | 30 | 11.6 |
15 | Fe6Ga | R-3m (#166) | trigonal | 0 | yes | new composition | GGen | yes | -7.749 | 21 | 11.9 |
16 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
17 | Ga3Co | P4_2/mnm (#136) | tetragonal | 0 | yes | reference | MP | no | -4.314 | 16 | 15.9 |
18 | Ga3Fe | P4_2/mnm (#136) | tetragonal | 0 | yes | reference | MP | no | -4.625 | 16 | 16.1 |
19 | GaFeCo2 | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -6.654 | 4 | 11.7 |
20 | GaFe3 | Pm-3m (#221) | cubic | 0 | no | reference | MP | no | -7.225 | 4 | 12.2 |
21 | Co2Fe6 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.160 | 4 | 11.6 |
22 | CoFe24 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.393 | 50 | 11.5 |
23 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | no | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
24 | GaCo | Pm-3m (#221) | cubic | 0 | no | reference | MP | no | -5.349 | 2 | 12.0 |
25 | CoFe20 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.385 | 42 | 11.5 |
149.4 |
12% |
Terminal generation | 35.0 | 3% |
Hull and stability | 1.5 | 0% |
Setup and load | 1.1 | 0% |
Enumeration | 0.3 | 0% |
Finalization | 0.0 | 0% |
Total | 1258.4 | 100% |
Crystal systems |
tetragonal, orthorhombic, hexagonal |
Min element fraction | {'Ga': 0.02, 'Fe': 0.3} |
Max element fraction | {'Ga': 0.15} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |