GGen ran 1,000 trials across 100 Co-Fe-P stoichiometries in 23.6 min, keeping 1,002 relaxed structures. 78 of them landed within 150 meV/atom of the convex hull, 77 of which the database had not seen before. The leading generated candidate is CoFe5P3 in Amm2 (#38), which sits 37 meV/atom above the hull (new composition).
GGen ran 1,000 trials across 100 Co-Fe-P stoichiometries in 23.6 min, keeping 1,002 relaxed structures. 78 of them landed within 150 meV/atom of the convex hull, 77 of which the database had not seen before. The leading generated candidate is CoFe5P3 in Amm2 (#38), which sits 37 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Co-Fe-P |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 1,002 across 102 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 78 |
New compositions | 73 |
New polymorphs | 4 |
Best hull distance | 37 meV/atom (CoFe5P3) |
Wall time | 23.6 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 | 11,929 |
Generated by GGen | 11,661 |
From Alexandria | 209 |
From the Materials Project | 59 |
Hull distances are computed against every Co-Fe-P 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 307 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.
CoFe5P3 in Amm2 (#38), 37 meV/atom above the hull, -7.741 eV/atom, 18 atoms.
GGen Co-Fe-P candidate: Amm2 (#38), 37 meV/atom above the hull, -7.741 eV/atom, 18 atoms
Fe9P in P2/m (#10), 45 meV/atom above the hull, -8.236 eV/atom, 10 atoms.
GGen Co-Fe-P candidate: P2/m (#10), 45 meV/atom above the hull, -8.236 eV/atom, 10 atoms
CoFe3P2 in P-4m2 (#115), 55 meV/atom above the hull, -7.662 eV/atom, 6 atoms.
GGen Co-Fe-P candidate: P-4m2 (#115), 55 meV/atom above the hull, -7.662 eV/atom, 6 atoms
The hull is drawn from every Co-Fe-P 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-P structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1372.2 | 97% |
Candidate relaxation gpu | 1115.1 | 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 |
410 |
Subsystems covered | 7 |
Phases on the hull | 24 |
Phases within 150 meV/atom | 307 |
Exploration runs | 1 |
Last explored | 2026-08-24T08:04:57 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Co2Fe14 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.303 | 16 | 11.6 |
2 | Co2P | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -7.065 | 12 | 10.7 |
3 | Co3Fe5 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.003 | 16 | 11.5 |
4 | Co4Fe4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.834 | 2 | 11.5 |
5 | Co4Fe6 | P4/m (#83) | tetragonal | 0 | yes | new polymorph | GGen | no | -7.970 | 10 | 11.5 |
6 | Co5Fe11 | Amm2 (#38) | orthorhombic | 0 | yes | new polymorph | GGen | no | -8.082 | 32 | 11.6 |
7 | Co7Fe9 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.920 | 16 | 11.5 |
8 | CoFe15 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.369 | 32 | 11.5 |
9 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | no | -8.160 | 4 | 11.6 |
10 | CoP | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -6.847 | 8 | 11.5 |
11 | CoP2 | P2_1/c (#14) | monoclinic | 0 | yes | reference | MP | no | -6.510 | 12 | 13.1 |
12 | CoP3 | Im-3 (#204) | cubic | 0 | yes | reference | MP | no | -6.332 | 16 | 14.4 |
13 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
14 | Fe2P | P-62m (#189) | hexagonal | 0 | yes | reference | MP | no | -7.901 | 9 | 11.2 |
15 | Fe3CoP4 | Pm (#6) | monoclinic | 0 | yes | reference | MP | no | -7.365 | 8 | 11.4 |
16 | Fe3P | I-4 (#82) | tetragonal | 0 | yes | reference | MP | no | -8.050 | 16 | 11.2 |
17 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
18 | FeCo2P3 | Pm (#6) | monoclinic | 0 | yes | reference | MP | no | -7.086 | 24 | 11.4 |
19 | FeCo3P4 | Pm (#6) | monoclinic | 0 | yes | reference | MP | no | -7.028 | 8 | 11.4 |
20 | FeCoP | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -7.535 | 12 | 10.8 |
21 | FeCoP2 | Pmc2_1 (#26) | orthorhombic | 0 | yes | reference | MP | no | -7.199 | 8 | 11.4 |
22 | FeP | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -7.527 | 8 | 11.3 |
23 | FeP2 | Pnnm (#58) | orthorhombic | 0 | yes | reference | MP | no | -6.961 | 6 | 12.7 |
24 | FeP4 | C2/c (#15) | monoclinic | 0 | yes | reference | MP | no | -6.396 | 20 | 14.6 |
25 | CoFe | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.834 | 2 | 11.5 |
131.5 |
9% |
Terminal generation | 39.0 | 3% |
Hull and stability | 2.0 | 0% |
Setup and load | 1.4 | 0% |
Enumeration | 0.5 | 0% |
Finalization | 0.0 | 0% |
Total | 1415.1 | 100% |
Crystal systems |
hexagonal, tetragonal, orthorhombic |
Min element fraction | {'P': 0.1, 'Fe': 0.4} |
Max element fraction | {'P': 0.35, 'Co': 0.4} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |