GGen ran 1,000 trials across 100 Co-Fe-N stoichiometries in 21.2 min, keeping 800 relaxed structures. 44 of them landed within 150 meV/atom of the convex hull, 43 of which the database had not seen before. The leading generated candidate is Fe8N2 in Pmna (#53), which sits 8 meV/atom above the hull (new polymorph).
GGen ran 1,000 trials across 100 Co-Fe-N stoichiometries in 21.2 min, keeping 800 relaxed structures. 44 of them landed within 150 meV/atom of the convex hull, 43 of which the database had not seen before. The leading generated candidate is Fe8N2 in Pmna (#53), which sits 8 meV/atom above the hull (new polymorph).
Metric | Value |
|---|---|
Chemical system | Co-Fe-N |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 800 across 103 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 44 |
New compositions | 40 |
New polymorphs | 3 |
Best hull distance | 8 meV/atom (Fe8N2) |
Wall time | 21.2 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 | 8,586 |
Generated by GGen | 8,398 |
From Alexandria | 105 |
From the Materials Project | 83 |
Hull distances are computed against every Co-Fe-N 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 468 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.
Fe8N2 in Pmna (#53), 8 meV/atom above the hull, -8.481 eV/atom, 10 atoms.
GGen Co-Fe-N candidate: Pmna (#53), 8 meV/atom above the hull, -8.481 eV/atom, 10 atoms
Fe12N in C2/m (#12), 18 meV/atom above the hull, -8.439 eV/atom, 26 atoms.
GGen Co-Fe-N candidate: C2/m (#12), 18 meV/atom above the hull, -8.439 eV/atom, 26 atoms
Fe14N in C2/m (#12), 24 meV/atom above the hull, -8.430 eV/atom, 30 atoms.
GGen Co-Fe-N candidate: C2/m (#12), 24 meV/atom above the hull, -8.430 eV/atom, 30 atoms
The hull is drawn from every Co-Fe-N 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-N structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1225.3 | 96% |
Candidate relaxation gpu | 1065.2 | 84% |
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 |
852 |
Subsystems covered | 7 |
Phases on the hull | 15 |
Phases within 150 meV/atom | 468 |
Exploration runs | 5 |
Last explored | 2026-08-19T06:47:42 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Co10Fe14 | P-3m1 (#164) | trigonal | 0 | yes | new polymorph | GGen | no | -7.947 | 24 | 11.5 |
2 | Co2Fe14 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.303 | 16 | 11.6 |
3 | Co4Fe4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.834 | 8 | 11.5 |
4 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
5 | Co6Fe10 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.003 | 16 | 11.6 |
6 | CoFe13 | C2/m (#12) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.360 | 28 | 11.5 |
7 | CoFe20 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.385 | 42 | 11.5 |
8 | CoFe24 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.393 | 50 | 11.5 |
9 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | no | -8.160 | 4 | 11.6 |
10 | Fe11Co5 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.082 | 16 | 11.6 |
11 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
12 | Fe3N | P6_322 (#182) | hexagonal | 0 | yes | reference | MP | no | -8.502 | 8 | 10.1 |
13 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
14 | Fe9Co7 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -7.920 | 16 | 11.5 |
15 | FeN | F-43m (#216) | cubic | 0 | yes | reference | MP | no | -8.518 | 2 | 9.5 |
16 | CoFe11 | P2/m (#10) | monoclinic | 0 | no | new composition | GGen | no | -8.347 | 12 | 11.5 |
17 | Co2Fe6 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.160 | 4 | 11.6 |
18 | Co7Fe9 | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.920 | 16 | 11.5 |
19 | Fe3Co | P4/mmm (#123) | tetragonal | 0 | no | reference | MP | no | -8.159 | 4 | 11.6 |
20 | Co2Fe2 | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.833 | 2 | 11.5 |
21 | CoFe | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.833 | 2 | 11.5 |
22 | FeCo | Pm-3m (#221) | cubic | 0 | no | reference | MP | no | -7.833 | 2 | 11.5 |
23 | Co2Fe10 | P-3m1 (#164) | trigonal | 0 | no | new polymorph | GGen | no | -8.255 | 6 | 11.6 |
24 | CoFe5 | P-3m1 (#164) | trigonal | 0 | no | new polymorph | GGen | no | -8.255 | 6 | 11.6 |
25 | CoFe15 | P2/m (#10) | monoclinic | 0 | no | new polymorph | GGen | no | -8.369 | 16 | 11.5 |
117.6 |
9% |
Terminal generation | 43.2 | 3% |
Hull and stability | 1.6 | 0% |
Setup and load | 0.7 | 0% |
Enumeration | 0.4 | 0% |
Finalization | 0.0 | 0% |
Total | 1271.2 | 100% |
Crystal systems |
tetragonal, hexagonal, orthorhombic |
Min element fraction | {'Fe': 0.5, 'N': 0.03} |
Max element fraction | {'N': 0.2, '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 |
Selected stable or near-hull GGen candidates as CIF files