GGen ran 380 trials across 38 B-Fe-Ni-Sn stoichiometries in 11.1 min, keeping 379 relaxed structures. 23 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 Fe6Ni6Sn in C2/m (#12), which sits 63 meV/atom above the hull (new composition).
GGen ran 380 trials across 38 B-Fe-Ni-Sn stoichiometries in 11.1 min, keeping 379 relaxed structures. 23 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 Fe6Ni6Sn in C2/m (#12), which sits 63 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | B-Fe-Ni-Sn |
Stoichiometries | 38 |
Trials per stoichiometry | 10 |
Total trials | 380 |
Structures kept | 379 across 42 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 23 |
New compositions | 23 |
New polymorphs | 0 |
Best hull distance | 63 meV/atom (Fe6Ni6Sn) |
Wall time | 11.1 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 | 11,158 |
Generated by GGen | 10,928 |
From Alexandria | 128 |
From the Materials Project | 102 |
Hull distances are computed against every B-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 541 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.
Fe6Ni6Sn in C2/m (#12), 63 meV/atom above the hull, -6.909 eV/atom, 26 atoms.
GGen B-Fe-Ni-Sn candidate: C2/m (#12), 63 meV/atom above the hull, -6.909 eV/atom, 26 atoms
Fe7Ni6Sn in Pm (#6), 66 meV/atom above the hull, -7.011 eV/atom, 14 atoms.
GGen B-Fe-Ni-Sn candidate: Pm (#6), 66 meV/atom above the hull, -7.011 eV/atom, 14 atoms
Fe8Ni3Sn in Immm (#71), 69 meV/atom above the hull, -7.407 eV/atom, 24 atoms.
GGen B-Fe-Ni-Sn candidate: Immm (#71), 69 meV/atom above the hull, -7.407 eV/atom, 24 atoms
The hull is drawn from every B-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 B-Fe-Ni-Sn structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 608.4 | 91% |
Candidate relaxation gpu | 505.5 | 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 |
801 |
Subsystems covered | 15 |
Phases on the hull | 17 |
Phases within 150 meV/atom | 541 |
Exploration runs | 1 |
Last explored | 2026-08-23T07:28:47 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | B2Fe4 | I4/mcm (#140) | tetragonal | 0 | yes | known | GGen | no | -8.178 | 12 | 9.0 |
2 | B8Fe8 | Cmcm (#63) | orthorhombic | 0 | yes | known | GGen | no | -7.946 | 8 | 8.0 |
3 | FeB2 | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -7.542 | 12 | 7.2 |
4 | FeB4 | Pnnm (#58) | orthorhombic | 0 | yes | reference | MP | no | -7.213 | 10 | 7.2 |
5 | FeNi | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -7.185 | 2 | 11.3 |
6 | FeNi3 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.540 | 4 | 11.1 |
7 | FeSn | P6/mmm (#191) | hexagonal | 0 | yes | reference | MP | no | -6.238 | 6 | 18.0 |
8 | Ni21(SnB3)2 | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -6.128 | 29 | 10.2 |
9 | Ni2B | I4/mcm (#140) | tetragonal | 0 | yes | reference | MP | no | -6.376 | 6 | 8.8 |
10 | Ni3B | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -6.265 | 16 | 9.4 |
11 | Ni3Sn | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -5.523 | 4 | 13.0 |
12 | Ni3Sn2 | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -5.332 | 20 | 15.3 |
13 | Ni3Sn4 | C2/m (#12) | monoclinic | 0 | yes | reference | MP | no | -4.996 | 7 | 18.3 |
14 | Ni4B3 | C2/c (#15) | monoclinic | 0 | yes | reference | MP | no | -6.451 | 14 | 8.5 |
15 | Ni6Sn5 | C2/c (#15) | monoclinic | 0 | yes | reference | MP | no | -5.244 | 22 | 16.5 |
16 | SnB6 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.120 | 7 | 10.6 |
17 | FeB | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -7.946 | 4 | 8.0 |
18 | Fe4Ni4 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.185 | 2 | 11.3 |
19 | B4Fe8 | I4/mcm (#140) | tetragonal | 0 | no | known | GGen | no | -8.178 | 12 | 9.0 |
20 | Fe8Ni8 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.185 | 2 | 11.3 |
21 | B8Fe16 | I4/mcm (#140) | tetragonal | 0 | no | known | GGen | no | -8.178 | 12 | 9.0 |
22 | Fe2B | I4/mcm (#140) | tetragonal | 0 | no | reference | MP | no | -8.178 | 6 | 9.0 |
23 | Fe2Ni2 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.184 | 2 | 11.3 |
24 | B8Fe4 | Cmcm (#63) | orthorhombic | 1 | no | new polymorph | GGen | no | -7.540 | 12 | 7.2 |
25 | FeNi20 | P-1 (#2) | triclinic | 3 | no | new composition | GGen | no | -5.924 | 21 | 10.9 |
121.0 |
18% |
Terminal generation | 54.6 | 8% |
Hull and stability | 2.1 | 0% |
Setup and load | 1.4 | 0% |
Enumeration | 1.1 | 0% |
Finalization | 0.0 | 0% |
Total | 667.6 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Fe': 0.45, 'Ni': 0.25, 'Sn': 0.03} |
Max element fraction | {'Sn': 0.12, 'B': 0.1} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |