GGen ran 1,000 trials across 100 Co-Fe-Mo-N stoichiometries in 23.2 min, keeping 829 relaxed structures. 57 of them landed within 150 meV/atom of the convex hull, 57 of which the database had not seen before. The leading generated candidate is Fe14N2 in Cmcm (#63), which sits 28 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Co-Fe-Mo-N |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
GGen ran 1,000 trials across 100 Co-Fe-Mo-N stoichiometries in 23.2 min, keeping 829 relaxed structures. 57 of them landed within 150 meV/atom of the convex hull, 57 of which the database had not seen before. The leading generated candidate is Fe14N2 in Cmcm (#63), which sits 28 meV/atom above the hull (new composition).
Total trials |
1,000 |
Structures kept | 829 across 104 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 57 |
New compositions | 56 |
New polymorphs | 1 |
Best hull distance | 28 meV/atom (Fe14N2) |
Wall time | 23.2 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 | 9,603 |
Generated by GGen | 9,228 |
From Alexandria | 241 |
From the Materials Project | 134 |
Unique formulas | 979 |
Subsystems covered | 15 |
Phases on the hull | 22 |
Phases within 150 meV/atom | 530 |
Exploration runs | 1 |
Last explored | 2026-08-19T07:12:41 |
Hull distances are computed against every Co-Fe-Mo-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 | From this run | 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 | Co2Mo4N | Fd-3m (#227) | cubic | 0 | yes | reference | MP | no | -9.573 | 28 | 12.8 |
4 | Co3Mo | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -8.089 | 8 | 11.5 |
5 | Co4Fe4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.834 | 8 | 11.5 |
6 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
7 | Co6Fe10 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.003 | 16 | 11.6 |
8 | CoFe13 | C2/m (#12) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.360 | 28 | 11.5 |
9 | CoFe20 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.385 | 42 | 11.5 |
10 | CoFe24 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.393 | 50 | 11.5 |
11 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | no | -8.160 | 4 | 11.6 |
12 | Fe11Co5 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.082 | 16 | 11.6 |
13 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
14 | Fe13Mo9 | C2/m (#12) | monoclinic | 0 | yes | reference | MP | no | -9.439 | 44 | 12.6 |
15 | Fe2Mo | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -9.257 | 12 | 12.2 |
16 | Fe3Mo3N | Fd-3m (#227) | cubic | 0 | yes | reference | MP | no | -9.603 | 28 | 12.2 |
17 | Fe3N | P6_322 (#182) | hexagonal | 0 | yes | reference | MP | no | -8.502 | 8 | 10.1 |
18 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
19 | Fe7Mo6 | R-3m (#166) | trigonal | 0 | yes | reference | MP | no | -9.564 | 13 | 13.0 |
20 | Fe9Co7 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -7.920 | 16 | 11.5 |
21 | FeN | F-43m (#216) | cubic | 0 | yes | reference | MP | no | -8.518 | 2 | 9.5 |
22 | MoN | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -9.941 | 4 | 10.2 |
23 | CoFe11 | P2/m (#10) | monoclinic | 0 | no | new composition | GGen | no | -8.347 | 12 | 11.5 |
24 | Co2Fe6 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.160 | 4 | 11.6 |
25 | Co7Fe9 | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.920 | 16 | 11.5 |
Showing the 25 closest of 530 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.
Fe14N2 in Cmcm (#63), 28 meV/atom above the hull, -8.441 eV/atom, 32 atoms.
GGen Co-Fe-Mo-N candidate: Cmcm (#63), 28 meV/atom above the hull, -8.441 eV/atom, 32 atoms
Fe11N in P-1 (#2), 31 meV/atom above the hull, -8.427 eV/atom, 12 atoms.
GGen Co-Fe-Mo-N candidate: P-1 (#2), 31 meV/atom above the hull, -8.427 eV/atom, 12 atoms
Fe7N in C2/m (#12), 32 meV/atom above the hull, -8.437 eV/atom, 16 atoms.
GGen Co-Fe-Mo-N candidate: C2/m (#12), 32 meV/atom above the hull, -8.437 eV/atom, 16 atoms
The hull is drawn from every Co-Fe-Mo-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-Mo-N structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1325.6 | 95% |
Candidate relaxation gpu | 1159.7 | 83% |
Candidate generation cpu | 167.1 | 12% |
Terminal generation | 62.0 | 4% |
Hull and stability | 1.8 | 0% |
Enumeration | 1.0 | 0% |
Setup and load | 0.9 | 0% |
Finalization | 0.0 | 0% |
Total | 1391.3 | 100% |
Parameter | Value |
|---|---|
Min atoms | 2 |
Max atoms | 16 |
Trials per composition | 10 |
Max stoichiometries | 100 |
Crystal systems | tetragonal, orthorhombic, hexagonal |
Min element fraction | {'Fe': 0.55, 'N': 0.05} |
Max element fraction | {'Mo': 0.15, 'Co': 0.25, 'N': 0.2} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Structured exploration summary, parameters, database stats, and stable phase metadata
Selected stable or near-hull GGen candidates as CIF files