GGen ran 1,000 trials across 100 Al-Co-Fe-N stoichiometries in 23.0 min, keeping 814 relaxed structures. 33 of them landed within 150 meV/atom of the convex hull, 33 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 Al-Co-Fe-N stoichiometries in 23.0 min, keeping 814 relaxed structures. 33 of them landed within 150 meV/atom of the convex hull, 33 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 | Al-Co-Fe-N |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 814 across 104 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 33 |
New compositions | 30 |
New polymorphs | 3 |
Best hull distance | 8 meV/atom (Fe8N2) |
Wall time | 23.0 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 | 7,433 |
Generated by GGen | 7,011 |
From Alexandria | 293 |
From the Materials Project | 129 |
Hull distances are computed against every Al-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 483 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 Al-Co-Fe-N candidate: Pmna (#53), 8 meV/atom above the hull, -8.481 eV/atom, 10 atoms
CoFe12N in P1 (#1), 47 meV/atom above the hull, -8.332 eV/atom, 14 atoms.
GGen Al-Co-Fe-N candidate: P1 (#1), 47 meV/atom above the hull, -8.332 eV/atom, 14 atoms
CoFe12N2 in P1 (#1), 55 meV/atom above the hull, -8.345 eV/atom, 15 atoms.
GGen Al-Co-Fe-N candidate: P1 (#1), 55 meV/atom above the hull, -8.345 eV/atom, 15 atoms
The hull is drawn from every Al-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 Al-Co-Fe-N structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1322.5 | 96% |
Candidate relaxation gpu | 1170.1 | 85% |
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 |
1,028 |
Subsystems covered | 15 |
Phases on the hull | 30 |
Phases within 150 meV/atom | 483 |
Exploration runs | 1 |
Last explored | 2026-08-19T04:36:11 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Al13Fe4 | C2/m (#12) | monoclinic | 0 | yes | reference | MP | no | -5.183 | 51 | 14.4 |
2 | Al2FeCo | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -6.238 | 4 | 11.7 |
3 | Al5Co2 | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -5.162 | 28 | 13.9 |
4 | Al6Fe | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -4.622 | 14 | 15.1 |
5 | Al8FeCo7 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.094 | 16 | 11.6 |
6 | Al9Co2 | P2_1/c (#14) | monoclinic | 0 | yes | reference | MP | no | -4.686 | 22 | 15.1 |
7 | AlCo | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.033 | 2 | 11.6 |
8 | AlFe | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.423 | 2 | 11.9 |
9 | AlFe3 | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -7.476 | 4 | 11.9 |
10 | AlFeCo2 | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -6.960 | 4 | 11.6 |
11 | AlN | P6_3mc (#186) | hexagonal | 0 | yes | reference | MP | no | -7.436 | 4 | 10.6 |
12 | Co10Fe14 | P-3m1 (#164) | trigonal | 0 | yes | new polymorph | GGen | no | -7.947 | 24 | 11.5 |
13 | Co2Fe14 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.303 | 16 | 11.6 |
14 | Co2Fe2 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.833 | 2 | 11.5 |
15 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
16 | CoFe11 | P2/m (#10) | monoclinic | 0 | yes | new composition | GGen | no | -8.347 | 12 | 11.5 |
17 | CoFe20 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.385 | 42 | 11.5 |
18 | CoFe24 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.393 | 50 | 11.5 |
19 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | no | -8.160 | 4 | 11.6 |
20 | Fe11Co5 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.082 | 16 | 11.6 |
21 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
22 | Fe3N | P6_322 (#182) | hexagonal | 0 | yes | reference | MP | no | -8.502 | 8 | 10.1 |
23 | Fe5Co3 | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.002 | 8 | 11.5 |
24 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
25 | Fe9Co7 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -7.920 | 16 | 11.5 |
144.4 |
10% |
Terminal generation | 55.7 | 4% |
Hull and stability | 1.4 | 0% |
Enumeration | 1.0 | 0% |
Setup and load | 0.8 | 0% |
Finalization | 0.0 | 0% |
Total | 1381.4 | 100% |
Crystal systems |
tetragonal, orthorhombic, hexagonal |
Min element fraction | {'Fe': 0.4, 'N': 0.03} |
Max element fraction | {'Al': 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