GGen ran 1,000 trials across 100 B-Co-Fe-Sb stoichiometries in 22.6 min, keeping 941 relaxed structures. 30 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 Co5Fe3 in P4/mmm (#123), which sits 18 meV/atom above the hull (new polymorph).
GGen ran 1,000 trials across 100 B-Co-Fe-Sb stoichiometries in 22.6 min, keeping 941 relaxed structures. 30 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 Co5Fe3 in P4/mmm (#123), which sits 18 meV/atom above the hull (new polymorph).
Metric | Value |
|---|---|
Chemical system | B-Co-Fe-Sb |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 941 across 104 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 30 |
New compositions | 29 |
New polymorphs | 1 |
Best hull distance | 18 meV/atom (Co5Fe3) |
Wall time | 22.6 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 | 24,917 |
Generated by GGen | 24,552 |
From Alexandria | 279 |
From the Materials Project | 86 |
Hull distances are computed against every B-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 735 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.
Co5Fe3 in P4/mmm (#123), 18 meV/atom above the hull, -7.629 eV/atom, 8 atoms.
GGen B-Co-Fe-Sb candidate: P4/mmm (#123), 18 meV/atom above the hull, -7.629 eV/atom, 8 atoms
Co9Fe4 in I4/m (#87), 30 meV/atom above the hull, -7.517 eV/atom, 26 atoms.
GGen B-Co-Fe-Sb candidate: I4/m (#87), 30 meV/atom above the hull, -7.517 eV/atom, 26 atoms
Co2Fe12Sb in P3m1 (#156), 39 meV/atom above the hull, -7.978 eV/atom, 15 atoms.
GGen B-Co-Fe-Sb candidate: P3m1 (#156), 39 meV/atom above the hull, -7.978 eV/atom, 15 atoms
The hull is drawn from every B-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 B-Co-Fe-Sb structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1296.5 | 96% |
Candidate relaxation gpu | 1126.4 | 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
Unique formulas |
1,082 |
Subsystems covered | 15 |
Phases on the hull | 20 |
Phases within 150 meV/atom | 735 |
Exploration runs | 2 |
Last explored | 2026-08-22T07:11:14 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | B2Fe4 | I4/mcm (#140) | tetragonal | 0 | yes | known | GGen | no | -8.178 | 12 | 9.0 |
2 | B8Fe8 | Cmcm (#63) | orthorhombic | 0 | yes | known | GGen | no | -7.946 | 8 | 8.0 |
3 | Co2Fe14 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.303 | 16 | 11.6 |
4 | Co3Fe5 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.003 | 16 | 11.5 |
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 | Co5B16 | Pmma (#51) | orthorhombic | 0 | yes | reference | MP | no | -6.904 | 42 | 7.3 |
8 | Co5Fe11 | Amm2 (#38) | orthorhombic | 0 | yes | new polymorph | GGen | no | -8.082 | 32 | 11.6 |
9 | Co7Fe9 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.920 | 16 | 11.5 |
10 | CoB | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -7.282 | 8 | 7.7 |
11 | CoFe15 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.369 | 32 | 11.5 |
12 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | no | -8.160 | 4 | 11.6 |
13 | CoSb | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -5.772 | 4 | 16.9 |
14 | CoSb3 | Im-3 (#204) | cubic | 0 | yes | reference | MP | no | -5.061 | 16 | 23.7 |
15 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
16 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
17 | FeB2 | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -7.542 | 12 | 7.2 |
18 | FeB4 | Pnnm (#58) | orthorhombic | 0 | yes | reference | MP | no | -7.213 | 10 | 7.2 |
19 | FeSb2 | Pnnm (#58) | orthorhombic | 0 | yes | reference | MP | no | -5.603 | 6 | 20.2 |
20 | FeB | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -7.946 | 4 | 8.0 |
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 | B4Fe8 | I4/mcm (#140) | tetragonal | 0 | no | known | GGen | no | -8.178 | 12 | 9.0 |
25 | CoFe20 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.385 | 42 | 11.5 |
227.0 |
17% |
Terminal generation | 52.8 | 4% |
Setup and load | 4.0 | 0% |
Hull and stability | 2.5 | 0% |
Enumeration | 1.1 | 0% |
Finalization | 0.0 | 0% |
Total | 1356.9 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Fe': 0.3, 'Co': 0.1} |
Max element fraction | {'Sb': 0.1, 'B': 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