GGen ran 1,000 trials across 100 Co-Fe-N-Si stoichiometries in 25.6 min, keeping 869 relaxed structures. 52 of them landed within 150 meV/atom of the convex hull, 52 of which the database had not seen before. The leading generated candidate is Fe12N in P2/m (#10), which sits 18 meV/atom above the hull (new composition).
GGen ran 1,000 trials across 100 Co-Fe-N-Si stoichiometries in 25.6 min, keeping 869 relaxed structures. 52 of them landed within 150 meV/atom of the convex hull, 52 of which the database had not seen before. The leading generated candidate is Fe12N in P2/m (#10), which sits 18 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Co-Fe-N-Si |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 869 across 104 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 52 |
New compositions | 50 |
New polymorphs | 2 |
Best hull distance | 18 meV/atom (Fe12N) |
Wall time | 25.6 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 | 6,903 |
Generated by GGen | 6,548 |
From Alexandria | 204 |
From the Materials Project | 151 |
Hull distances are computed against every Co-Fe-N-Si 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 463 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.
Fe12N in P2/m (#10), 18 meV/atom above the hull, -8.438 eV/atom, 13 atoms.
GGen Co-Fe-N-Si candidate: P2/m (#10), 18 meV/atom above the hull, -8.438 eV/atom, 13 atoms
Fe13N in P-1 (#2), 28 meV/atom above the hull, -8.427 eV/atom, 14 atoms.
GGen Co-Fe-N-Si candidate: P-1 (#2), 28 meV/atom above the hull, -8.427 eV/atom, 14 atoms
CoFe11N in P1 (#1), 38 meV/atom above the hull, -8.336 eV/atom, 13 atoms.
GGen Co-Fe-N-Si candidate: P1 (#1), 38 meV/atom above the hull, -8.336 eV/atom, 13 atoms
The hull is drawn from every Co-Fe-N-Si 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-Si structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1464.2 | 95% |
Candidate relaxation gpu | 1315.7 | 86% |
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 |
947 |
Subsystems covered | 15 |
Phases on the hull | 28 |
Phases within 150 meV/atom | 463 |
Exploration runs | 1 |
Last explored | 2026-08-19T04:11:43 |
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 | Co2Fe2 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.833 | 2 | 11.5 |
4 | Co2Si | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -7.008 | 12 | 10.7 |
5 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
6 | CoFe11 | P2/m (#10) | monoclinic | 0 | yes | new composition | GGen | no | -8.347 | 12 | 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 | CoSi | P2_13 (#198) | cubic | 0 | yes | reference | MP | no | -6.887 | 8 | 10.9 |
11 | CoSi2 | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -6.456 | 3 | 12.9 |
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 | Fe2CoSi | F-43m (#216) | cubic | 0 | yes | reference | MP | no | -7.714 | 4 | 11.0 |
15 | Fe3Co3Si2 | R3m (#160) | trigonal | 0 | yes | reference | MP | no | -7.553 | 8 | 11.1 |
16 | Fe3N | P6_322 (#182) | hexagonal | 0 | yes | reference | MP | no | -8.502 | 8 | 10.1 |
17 | Fe3Si | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -8.013 | 4 | 10.9 |
18 | Fe5Co3 | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.002 | 8 | 11.5 |
19 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
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 | FeSi | P2_13 (#198) | cubic | 0 | yes | reference | MP | no | -7.452 | 8 | 11.0 |
23 | FeSi2 | Cmce (#64) | orthorhombic | 0 | yes | reference | MP | no | -6.879 | 24 | 12.5 |
24 | Si3N4 | P31c (#159) | trigonal | 0 | yes | reference | MP | no | -8.181 | 28 | 10.7 |
25 | Co4Fe4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.833 | 2 | 11.5 |
222.5 |
14% |
Terminal generation | 68.0 | 4% |
Hull and stability | 1.7 | 0% |
Enumeration | 1.0 | 0% |
Setup and load | 0.8 | 0% |
Finalization | 0.0 | 0% |
Total | 1535.7 | 100% |
Crystal systems |
tetragonal, orthorhombic, hexagonal |
Min element fraction | {'Fe': 0.4, 'N': 0.05} |
Max element fraction | {'Si': 0.15, '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 |
Selected stable or near-hull GGen candidates as CIF files