GGen ran 1,000 trials across 100 Al-Fe-N-Ni stoichiometries in 28.6 min, keeping 916 relaxed structures. 54 of them landed within 150 meV/atom of the convex hull, 53 of which the database had not seen before. The leading generated candidate is Fe3NNi in Pm-3m (#221), which sits 36 meV/atom above the hull (known).
GGen ran 1,000 trials across 100 Al-Fe-N-Ni stoichiometries in 28.6 min, keeping 916 relaxed structures. 54 of them landed within 150 meV/atom of the convex hull, 53 of which the database had not seen before. The leading generated candidate is Fe3NNi in Pm-3m (#221), which sits 36 meV/atom above the hull (known).
Metric | Value |
|---|---|
Chemical system | Al-Fe-N-Ni |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 916 across 104 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 54 |
New compositions | 53 |
New polymorphs | 0 |
Best hull distance | 36 meV/atom (Fe3NNi) |
Wall time | 28.6 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 | 3,647 |
Generated by GGen | 3,292 |
From Alexandria | 225 |
From the Materials Project | 130 |
Hull distances are computed against every Al-Fe-N-Ni 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 224 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.
Fe3NNi in Pm-3m (#221), 36 meV/atom above the hull, -7.944 eV/atom, 5 atoms.
GGen Al-Fe-N-Ni candidate: Pm-3m (#221), 36 meV/atom above the hull, -7.944 eV/atom, 5 atoms
Fe6NNi4 in P4/m (#83), 37 meV/atom above the hull, -7.510 eV/atom, 11 atoms.
GGen Al-Fe-N-Ni candidate: P4/m (#83), 37 meV/atom above the hull, -7.510 eV/atom, 11 atoms
Fe8N2Ni4 in Cmmm (#65), 41 meV/atom above the hull, -7.713 eV/atom, 14 atoms.
GGen Al-Fe-N-Ni candidate: Cmmm (#65), 41 meV/atom above the hull, -7.713 eV/atom, 14 atoms
The hull is drawn from every Al-Fe-N-Ni 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-Fe-N-Ni structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1637.8 | 95% |
Candidate relaxation gpu | 1393.8 | 81% |
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 |
466 |
Subsystems covered | 15 |
Phases on the hull | 18 |
Phases within 150 meV/atom | 224 |
Exploration runs | 1 |
Last explored | 2026-08-23T06:30:09 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Al13Fe4 | C2/m (#12) | monoclinic | 0 | yes | reference | MP | no | -5.183 | 51 | 14.4 |
2 | Al27(FeNi2)2 | P1 (#1) | triclinic | 0 | yes | reference | MP | no | -4.562 | 66 | 15.2 |
3 | Al2FeNi | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -5.953 | 4 | 11.9 |
4 | Al3Ni | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -4.643 | 16 | 14.7 |
5 | Al3Ni2 | P-3m1 (#164) | trigonal | 0 | yes | reference | MP | no | -5.173 | 5 | 13.9 |
6 | Al3Ni5 | Cmmm (#65) | orthorhombic | 0 | yes | reference | MP | no | -5.582 | 8 | 11.7 |
7 | Al4Ni3 | Ia-3d (#230) | cubic | 0 | yes | reference | MP | no | -5.248 | 56 | 13.3 |
8 | Al6Fe | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -4.622 | 14 | 15.1 |
9 | Al9FeNi | P2_1 (#4) | monoclinic | 0 | yes | reference | MP | no | -4.640 | 22 | 15.2 |
10 | AlFe | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.423 | 2 | 11.9 |
11 | AlFe3 | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -7.476 | 4 | 11.9 |
12 | AlN | P6_3mc (#186) | hexagonal | 0 | yes | reference | MP | no | -7.436 | 4 | 10.6 |
13 | AlNi | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -5.420 | 2 | 12.1 |
14 | AlNi3 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -5.700 | 4 | 11.3 |
15 | Fe3N | P6_322 (#182) | hexagonal | 0 | yes | reference | MP | no | -8.502 | 8 | 10.1 |
16 | FeN | F-43m (#216) | cubic | 0 | yes | reference | MP | no | -8.518 | 2 | 9.5 |
17 | FeNi | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -7.185 | 2 | 11.3 |
18 | FeNi3 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.540 | 4 | 11.1 |
19 | Fe4Ni4 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.185 | 2 | 11.3 |
20 | Al4Fe4 | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -6.423 | 2 | 11.9 |
21 | Fe8N8 | F-43m (#216) | cubic | 1 | no | known | GGen | no | -8.517 | 16 | 9.5 |
22 | FeNi20 | P-1 (#2) | triclinic | 3 | no | new composition | GGen | no | -5.924 | 21 | 10.9 |
23 | Al12Fe7 | P-1 (#2) | triclinic | 5 | no | reference | MP | no | -5.802 | 19 | 13.5 |
24 | Al2Fe5 | C2/m (#12) | monoclinic | 5 | no | new polymorph | GGen | no | -7.321 | 14 | 12.0 |
25 | Fe25Ni | P-1 (#2) | triclinic | 5 | no | new composition | GGen | no | -8.334 | 26 | 11.5 |
246.5 |
14% |
Terminal generation | 72.4 | 4% |
Setup and load | 3.0 | 0% |
Hull and stability | 1.5 | 0% |
Enumeration | 1.3 | 0% |
Finalization | 0.0 | 0% |
Total | 1716.1 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Fe': 0.45, 'Ni': 0.1, 'N': 0.02} |
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