GGen ran 1,000 trials across 100 B-Co-Fe stoichiometries in 22.9 min, keeping 914 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 B4Fe12 in Pnma (#62), which sits 10 meV/atom above the hull (known).
GGen ran 1,000 trials across 100 B-Co-Fe stoichiometries in 22.9 min, keeping 914 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 B4Fe12 in Pnma (#62), which sits 10 meV/atom above the hull (known).
Metric | Value |
|---|---|
Chemical system | B-Co-Fe |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 914 across 103 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 31 |
New compositions | 30 |
New polymorphs | 0 |
Best hull distance | 10 meV/atom (B4Fe12) |
Wall time | 22.9 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 | 23,049 |
Generated by GGen | 22,853 |
From Alexandria | 135 |
From the Materials Project | 61 |
Hull distances are computed against every B-Co-Fe 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 575 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.
B4Fe12 in Pnma (#62), 10 meV/atom above the hull, -8.233 eV/atom, 16 atoms.
GGen B-Co-Fe candidate: Pnma (#62), 10 meV/atom above the hull, -8.233 eV/atom, 16 atoms
B2Co3Fe4 in C2/m (#12), 58 meV/atom above the hull, -7.768 eV/atom, 18 atoms.
GGen B-Co-Fe candidate: C2/m (#12), 58 meV/atom above the hull, -7.768 eV/atom, 18 atoms
B2CoFe6 in Cmmm (#65), 63 meV/atom above the hull, -8.074 eV/atom, 18 atoms.
GGen B-Co-Fe candidate: Cmmm (#65), 63 meV/atom above the hull, -8.074 eV/atom, 18 atoms
The hull is drawn from every B-Co-Fe 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 structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1326.2 | 96% |
Candidate relaxation gpu | 1084.6 | 79% |
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 |
785 |
Subsystems covered | 7 |
Phases on the hull | 17 |
Phases within 150 meV/atom | 575 |
Exploration runs | 16 |
Last explored | 2026-08-24T07:37:03 |
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 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
14 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
15 | FeB2 | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -7.542 | 12 | 7.2 |
16 | FeB4 | Pnnm (#58) | orthorhombic | 0 | yes | reference | MP | no | -7.213 | 10 | 7.2 |
17 | FeB | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -7.946 | 4 | 8.0 |
18 | CoFe | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.834 | 2 | 11.5 |
19 | Co2Fe6 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.160 | 4 | 11.6 |
20 | CoFe24 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.393 | 50 | 11.5 |
21 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | no | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
22 | B4Fe8 | I4/mcm (#140) | tetragonal | 0 | no | known | GGen | no | -8.178 | 12 | 9.0 |
23 | CoFe20 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.385 | 42 | 11.5 |
24 | Fe9Co7 | Pm-3m (#221) | cubic | 0 | no | reference | MP | no | -7.920 | 16 | 11.5 |
25 | CoFe11 | P2/m (#10) | monoclinic | 0 | no | new composition | GGen | no | -8.347 | 12 | 11.5 |
130.5 |
9% |
Terminal generation | 44.2 | 3% |
Hull and stability | 2.9 | 0% |
Setup and load | 2.0 | 0% |
Enumeration | 0.5 | 0% |
Finalization | 0.0 | 0% |
Total | 1375.7 | 100% |
Crystal systems |
tetragonal, orthorhombic, hexagonal |
Min element fraction | {'Fe': 0.4, 'B': 0.05} |
Max element fraction | {'B': 0.25, 'Co': 0.5} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |