GGen ran 1,000 trials across 100 Fe-Ni-Sb stoichiometries in 21.6 min, keeping 985 relaxed structures. 73 of them landed within 150 meV/atom of the convex hull, 72 of which the database had not seen before. The leading generated candidate is Fe8Ni8 in P4/mmm (#123), which sits 0 meV/atom above the hull (known).
GGen ran 1,000 trials across 100 Fe-Ni-Sb stoichiometries in 21.6 min, keeping 985 relaxed structures. 73 of them landed within 150 meV/atom of the convex hull, 72 of which the database had not seen before. The leading generated candidate is Fe8Ni8 in P4/mmm (#123), which sits 0 meV/atom above the hull (known).
Metric | Value |
|---|---|
Chemical system | Fe-Ni-Sb |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 985 across 103 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 73 |
New compositions | 65 |
New polymorphs | 7 |
Best hull distance | 0 meV/atom (Fe8Ni8) |
Wall time | 21.6 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 | 4,167 |
Generated by GGen | 3,949 |
From Alexandria | 159 |
From the Materials Project | 59 |
Hull distances are computed against every Fe-Ni-Sb 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 189 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.
Fe8Ni8 in P4/mmm (#123), 0 meV/atom above the hull, -7.184 eV/atom, 2 atoms.
GGen Fe-Ni-Sb candidate: P4/mmm (#123), 0 meV/atom above the hull, -7.184 eV/atom, 2 atoms
Fe11Ni2 in C2/m (#12), 20 meV/atom above the hull, -8.030 eV/atom, 26 atoms.
GGen Fe-Ni-Sb candidate: C2/m (#12), 20 meV/atom above the hull, -8.030 eV/atom, 26 atoms
Fe2Ni2 in Pmma (#51), 21 meV/atom above the hull, -7.164 eV/atom, 4 atoms.
GGen Fe-Ni-Sb candidate: Pmma (#51), 21 meV/atom above the hull, -7.164 eV/atom, 4 atoms
The hull is drawn from every Fe-Ni-Sb 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 Fe-Ni-Sb structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1254.5 | 97% |
Candidate relaxation gpu | 989.2 | 76% |
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
Selected stable or near-hull GGen candidates as CIF files
Unique formulas |
247 |
Subsystems covered | 7 |
Phases on the hull | 8 |
Phases within 150 meV/atom | 189 |
Exploration runs | 1 |
Last explored | 2026-08-23T06:52:55 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | FeNi | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -7.185 | 2 | 11.3 |
2 | FeNi3 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.540 | 4 | 11.1 |
3 | FeNiSb6 | C2/m (#12) | monoclinic | 0 | yes | reference | MP | no | -5.001 | 16 | 24.1 |
4 | FeSb2 | Pnnm (#58) | orthorhombic | 0 | yes | reference | MP | no | -5.603 | 6 | 20.2 |
5 | Ni3Sb | Pmmn (#59) | orthorhombic | 0 | yes | reference | MP | no | -5.518 | 8 | 12.9 |
6 | Ni5Sb2 | C2/m (#12) | monoclinic | 0 | yes | reference | MP | no | -5.480 | 14 | 13.7 |
7 | NiSb | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -5.217 | 4 | 17.6 |
8 | NiSb2 | Pnnm (#58) | orthorhombic | 0 | yes | reference | MP | no | -4.880 | 6 | 21.5 |
9 | Fe4Ni4 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.185 | 2 | 11.3 |
10 | Fe8Ni8 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | yes | -7.184 | 2 | 11.3 |
11 | FeSb3 | Im-3 (#204) | cubic | 3 | no | reference | MP | no | -5.233 | 16 | 24.2 |
12 | FeNi20 | P-1 (#2) | triclinic | 3 | no | new composition | GGen | no | -5.924 | 21 | 10.9 |
13 | Fe25Ni | P-1 (#2) | triclinic | 5 | no | new composition | GGen | no | -8.334 | 26 | 11.5 |
14 | NiSb3 | Im-3 (#204) | cubic | 6 | no | reference | MP | no | -4.687 | 16 | 24.7 |
15 | Fe4Ni22 | P-1 (#2) | triclinic | 10 | no | new composition | GGen | no | -6.238 | 13 | 11.0 |
16 | Fe11Ni | C2/m (#12) | monoclinic | 12 | no | new composition | GGen | no | -8.215 | 24 | 11.6 |
17 | Fe17Sb | P2/m (#10) | monoclinic | 12 | no | new composition | GGen | no | -8.187 | 18 | 12.0 |
18 | Fe8Ni | P-1 (#2) | triclinic | 13 | no | new polymorph | GGen | no | -8.145 | 9 | 11.6 |
19 | Fe15Sb | P2/m (#10) | monoclinic | 13 | no | new composition | GGen | no | -8.157 | 16 | 12.1 |
20 | Fe10Ni | P-1 (#2) | triclinic | 14 | no | new composition | GGen | no | -8.194 | 11 | 11.6 |
21 | Fe9Ni | C2/m (#12) | monoclinic | 15 | no | new composition | GGen | no | -8.171 | 20 | 11.6 |
22 | Fe16Sb | P-1 (#2) | triclinic | 15 | no | new composition | GGen | no | -8.171 | 17 | 12.0 |
23 | FeNiSb4 | P2/m (#10) | monoclinic | 15 | no | reference | MP | no | -5.244 | 6 | 20.9 |
24 | Fe7Ni | C2/m (#12) | monoclinic | 15 | no | new polymorph | GGen | no | -8.108 | 16 | 11.6 |
25 | Fe3Ni4 | Immm (#71) | orthorhombic | 15 | no | new polymorph | GGen | no | -6.985 | 14 | 11.2 |
172.2 |
13% |
Terminal generation | 40.8 | 3% |
Hull and stability | 1.4 | 0% |
Setup and load | 1.0 | 0% |
Enumeration | 0.5 | 0% |
Finalization | 0.0 | 0% |
Total | 1298.1 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Fe': 0.45, 'Ni': 0.15} |
Max element fraction | {'Sb': 0.2} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |