GGen ran 770 trials across 77 Bi-Fe-Ni stoichiometries in 16.6 min, keeping 734 relaxed structures. 27 of them landed within 150 meV/atom of the convex hull, 23 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 770 trials across 77 Bi-Fe-Ni stoichiometries in 16.6 min, keeping 734 relaxed structures. 27 of them landed within 150 meV/atom of the convex hull, 23 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 | Bi-Fe-Ni |
Stoichiometries | 77 |
Trials per stoichiometry | 10 |
Total trials | 770 |
Structures kept | 734 across 79 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 27 |
New compositions | 21 |
New polymorphs | 2 |
Best hull distance | 0 meV/atom (Fe8Ni8) |
Wall time | 16.6 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 | 15,013 |
Generated by GGen | 14,875 |
From Alexandria | 89 |
From the Materials Project | 49 |
Hull distances are computed against every Bi-Fe-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 165 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, -7.185 eV/atom, 2 atoms.
GGen Bi-Fe-Ni candidate: P4/mmm (#123), 0 meV/atom above the hull, -7.185 eV/atom, 2 atoms
Fe2Ni2 in P4/mmm (#123), 0 meV/atom above the hull, -7.184 eV/atom, 2 atoms.
GGen Bi-Fe-Ni candidate: P4/mmm (#123), 0 meV/atom above the hull, -7.184 eV/atom, 2 atoms
Fe4Ni3 in I4/mmm (#139), 9 meV/atom above the hull, -7.355 eV/atom, 14 atoms.
GGen Bi-Fe-Ni candidate: I4/mmm (#139), 9 meV/atom above the hull, -7.355 eV/atom, 14 atoms
The hull is drawn from every Bi-Fe-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 Bi-Fe-Ni structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 946.8 | 95% |
Candidate relaxation gpu | 740.8 | 75% |
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 |
525 |
Subsystems covered | 7 |
Phases on the hull | 4 |
Phases within 150 meV/atom | 165 |
Exploration runs | 8 |
Last explored | 2026-08-23T07:10:42 |
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 | Ni31Bi32 | Cm (#8) | monoclinic | 0 | yes | reference | MP | no | -4.842 | 126 | 20.2 |
4 | NiBi3 | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -4.387 | 16 | 27.0 |
5 | Fe4Ni4 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.185 | 2 | 11.3 |
6 | Fe8Ni8 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | yes | -7.185 | 2 | 11.3 |
7 | Fe2Ni2 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | yes | -7.184 | 2 | 11.3 |
8 | FeNi20 | P-1 (#2) | triclinic | 3 | no | new composition | GGen | no | -5.924 | 21 | 10.9 |
9 | NiBi | Cm (#8) | monoclinic | 3 | no | reference | MP | no | -4.853 | 32 | 20.0 |
10 | Fe25Ni | P-1 (#2) | triclinic | 5 | no | new composition | GGen | no | -8.334 | 26 | 11.5 |
11 | Fe4Ni3 | I4/mmm (#139) | tetragonal | 9 | no | known | GGen | yes | -7.355 | 14 | 11.4 |
12 | Fe4Ni22 | P-1 (#2) | triclinic | 10 | no | new composition | GGen | no | -6.238 | 13 | 11.0 |
13 | Fe11Ni | C2/m (#12) | monoclinic | 12 | no | new composition | GGen | no | -8.215 | 24 | 11.6 |
14 | Fe3Ni2 | I4/mmm (#139) | tetragonal | 12 | no | new polymorph | GGen | yes | -7.422 | 10 | 11.4 |
15 | Fe8Ni | P-1 (#2) | triclinic | 13 | no | new polymorph | GGen | no | -8.145 | 9 | 11.6 |
16 | Fe10Ni | P-1 (#2) | triclinic | 14 | no | new composition | GGen | no | -8.194 | 11 | 11.6 |
17 | Fe9Ni | C2/m (#12) | monoclinic | 15 | no | new composition | GGen | no | -8.171 | 20 | 11.6 |
18 | Fe7Ni | C2/m (#12) | monoclinic | 15 | no | new polymorph | GGen | no | -8.108 | 16 | 11.6 |
19 | Fe3Ni4 | Immm (#71) | orthorhombic | 15 | no | new polymorph | GGen | no | -6.985 | 14 | 11.2 |
20 | FeNi4 | I4/m (#87) | tetragonal | 16 | no | new polymorph | GGen | no | -6.372 | 5 | 11.0 |
21 | Fe3Ni5 | C2/m (#12) | monoclinic | 17 | no | new polymorph | GGen | no | -6.845 | 16 | 11.2 |
22 | Fe6Ni | R-3 (#148) | trigonal | 18 | no | new composition | GGen | no | -8.061 | 21 | 11.6 |
23 | Fe10Ni2 | P-1 (#2) | triclinic | 19 | no | new composition | GGen | no | -7.999 | 12 | 11.6 |
24 | FeNi27 | P1 (#1) | triclinic | 20 | no | new composition | GGen | no | -5.872 | 28 | 10.9 |
25 | Fe11Ni2 | C2/m (#12) | monoclinic | 20 | no | new composition | GGen | no | -8.030 | 26 | 11.6 |
104.6 |
11% |
Terminal generation | 42.5 | 4% |
Hull and stability | 2.1 | 0% |
Setup and load | 1.8 | 0% |
Enumeration | 0.5 | 0% |
Finalization | 0.0 | 0% |
Total | 993.6 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Fe': 0.45, 'Ni': 0.15} |
Max element fraction | {'Bi': 0.12} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |