GGen ran 120 trials across 12 Fe-Ni-Sn stoichiometries in 3.9 min, keeping 122 relaxed structures. 12 of them landed within 150 meV/atom of the convex hull, 12 of which the database had not seen before. The leading generated candidate is Fe8Ni5Sn in Pm (#6), which sits 73 meV/atom above the hull (new composition).
GGen ran 120 trials across 12 Fe-Ni-Sn stoichiometries in 3.9 min, keeping 122 relaxed structures. 12 of them landed within 150 meV/atom of the convex hull, 12 of which the database had not seen before. The leading generated candidate is Fe8Ni5Sn in Pm (#6), which sits 73 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Fe-Ni-Sn |
Stoichiometries | 12 |
Trials per stoichiometry | 10 |
Total trials | 120 |
Structures kept | 122 across 14 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 12 |
New compositions | 12 |
New polymorphs | 0 |
Best hull distance | 73 meV/atom (Fe8Ni5Sn) |
Wall time | 3.9 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 | 3,060 |
Generated by GGen | 2,919 |
From Alexandria | 81 |
From the Materials Project | 60 |
Hull distances are computed against every Fe-Ni-Sn 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 231 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.
Fe8Ni5Sn in Pm (#6), 73 meV/atom above the hull, -7.183 eV/atom, 14 atoms.
GGen Fe-Ni-Sn candidate: Pm (#6), 73 meV/atom above the hull, -7.183 eV/atom, 14 atoms
Fe9Ni6Sn in P4/mmm (#123), 75 meV/atom above the hull, -7.172 eV/atom, 16 atoms.
GGen Fe-Ni-Sn candidate: P4/mmm (#123), 75 meV/atom above the hull, -7.172 eV/atom, 16 atoms
Fe8Ni7Sn in P1 (#1), 79 meV/atom above the hull, -7.012 eV/atom, 16 atoms.
GGen Fe-Ni-Sn candidate: P1 (#1), 79 meV/atom above the hull, -7.012 eV/atom, 16 atoms
The hull is drawn from every Fe-Ni-Sn 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-Sn structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 195.4 | 83% |
Candidate relaxation gpu | 154.7 | 66% |
Terminal generation |
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 |
259 |
Subsystems covered | 7 |
Phases on the hull | 7 |
Phases within 150 meV/atom | 231 |
Exploration runs | 1 |
Last explored | 2026-08-23T07:16:02 |
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 | FeSn | P6/mmm (#191) | hexagonal | 0 | yes | reference | MP | no | -6.238 | 6 | 18.0 |
4 | Ni3Sn | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -5.523 | 4 | 13.0 |
5 | Ni3Sn2 | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -5.332 | 20 | 15.3 |
6 | Ni3Sn4 | C2/m (#12) | monoclinic | 0 | yes | reference | MP | no | -4.996 | 7 | 18.3 |
7 | Ni6Sn5 | C2/c (#15) | monoclinic | 0 | yes | reference | MP | no | -5.244 | 22 | 16.5 |
8 | Fe4Ni4 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.185 | 2 | 11.3 |
9 | Fe8Ni8 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.185 | 2 | 11.3 |
10 | Fe2Ni2 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.184 | 2 | 11.3 |
11 | FeNi20 | P-1 (#2) | triclinic | 3 | no | new composition | GGen | no | -5.924 | 21 | 10.9 |
12 | Ni4Sn3 | Pm (#6) | monoclinic | 4 | no | reference | MP | no | -5.282 | 56 | 16.0 |
13 | Fe25Ni | P-1 (#2) | triclinic | 5 | no | new composition | GGen | no | -8.334 | 26 | 11.5 |
14 | Fe3Sn2 | R-3m (#166) | trigonal | 7 | no | reference | MP | no | -6.671 | 10 | 16.3 |
15 | Fe4Ni3 | I4/mmm (#139) | tetragonal | 9 | no | known | GGen | no | -7.355 | 14 | 11.4 |
16 | Fe4Ni22 | P-1 (#2) | triclinic | 10 | no | new composition | GGen | no | -6.238 | 13 | 11.0 |
17 | Fe11Ni | C2/m (#12) | monoclinic | 12 | no | new composition | GGen | no | -8.215 | 24 | 11.6 |
18 | Ni7Sn8 | P2/m (#10) | monoclinic | 12 | no | reference | MP | no | -5.065 | 15 | 17.6 |
19 | Fe3Ni2 | I4/mmm (#139) | tetragonal | 12 | no | new polymorph | GGen | no | -7.422 | 10 | 11.4 |
20 | Fe8Ni | P-1 (#2) | triclinic | 13 | no | new polymorph | GGen | no | -8.145 | 9 | 11.6 |
21 | Fe17Sn | P2/m (#10) | monoclinic | 14 | no | new composition | GGen | no | -8.178 | 18 | 12.0 |
22 | Fe10Ni | P-1 (#2) | triclinic | 14 | no | new composition | GGen | no | -8.194 | 11 | 11.6 |
23 | Fe13Sn | C2/m (#12) | monoclinic | 14 | no | new composition | GGen | no | -8.107 | 28 | 12.1 |
24 | Fe19Sn | P2/m (#10) | monoclinic | 15 | no | new composition | GGen | no | -8.201 | 20 | 12.0 |
25 | Fe18Sn | P-1 (#2) | triclinic | 15 | no | new composition | GGen | no | -8.190 | 19 | 12.0 |
36.3
15% |
Candidate generation cpu | 33.5 | 14% |
Hull and stability | 1.3 | 1% |
Setup and load | 1.0 | 0% |
Enumeration | 0.5 | 0% |
Finalization | 0.0 | 0% |
Total | 234.4 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Fe': 0.45, 'Ni': 0.35, 'Sn': 0.02} |
Max element fraction | {'Sn': 0.12} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |