GGen relaxed 20 of 20 generated B-Fe-Ni structures in 6.3 min, leaving 13 phases on the convex hull and 330 more within 150 meV/atom of it. The leading candidate is B in C2/m (#12), which sits on the hull.
GGen relaxed 20 of 20 generated B-Fe-Ni structures in 6.3 min, leaving 13 phases on the convex hull and 330 more within 150 meV/atom of it. The leading candidate is B in C2/m (#12), which sits on the hull.
Metric | Value |
|---|---|
Chemical system | B-Fe-Ni |
Structures generated | 20 |
Relaxed successfully | 20 |
Failed | 0 |
Phases on the hull | 13 |
Phases within 150 meV/atom | 330 |
Best hull distance | 0 meV/atom (B) |
Wall time | 6.3 min |
Database | 2,062,198 structures · 1,355,659 formulas · 439,540 systems |
Hull distances are computed against every B-Fe-Ni structure in the shared GGen database, so phases from earlier runs can appear alongside this run's candidates.
# | Formula | Space group | Crystal system | E_hull (meV/atom) | On hull | E/atom (eV) | Atoms | Volume/atom (ų) |
|---|---|---|---|---|---|---|---|---|
Showing the 25 closest of 343 phases; the summary JSON below has the full list.
Each structure below is its own CIF file, ready to hand to another route.
B in C2/m (#12), on the hull, -6.452 eV/atom, 8 atoms.
GGen B-Fe-Ni candidate: C2/m (#12), on the hull, -6.452 eV/atom, 8 atoms
B8Fe16 in I4/mcm (#140), on the hull, -8.178 eV/atom, 12 atoms.
GGen B-Fe-Ni candidate: I4/mcm (#140), on the hull, -8.178 eV/atom, 12 atoms
B8Fe8 in Cmcm (#63), on the hull, -7.946 eV/atom, 8 atoms.
GGen B-Fe-Ni candidate: Cmcm (#63), on the hull, -7.946 eV/atom, 8 atoms
Interactive phase diagram generated from the GGen exploration
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 248.2 | 66% |
Terminal generation | 47.0 | 12% |
Setup and load |
Parameter | Value |
|---|---|
Min atoms | 2 |
Max atoms | 12 |
Trials per composition | 5 |
Max stoichiometries | 20 |
Structured exploration summary, parameters, database stats, and stable phase metadata
1
B |
C2/m (#12) |
monoclinic |
0 |
yes |
-6.452 |
8 |
6.7 |
2 | B8Fe16 | I4/mcm (#140) | tetragonal | 0 | yes | -8.178 | 12 | 9.0 |
3 | B8Fe8 | Cmcm (#63) | orthorhombic | 0 | yes | -7.946 | 8 | 8.0 |
4 | Fe | Im-3m (#229) | cubic | 0 | yes | -8.436 | 1 | 11.4 |
5 | FeB2 | Pnma (#62) | orthorhombic | 0 | yes | -7.542 | 12 | 7.2 |
6 | FeB4 | Pnnm (#58) | orthorhombic | 0 | yes | -7.213 | 10 | 7.2 |
7 | FeNi | P4/mmm (#123) | tetragonal | 0 | yes | -7.185 | 2 | 11.3 |
8 | FeNi3 | Pm-3m (#221) | cubic | 0 | yes | -6.540 | 4 | 11.1 |
9 | Ni | Fm-3m (#225) | cubic | 0 | yes | -5.783 | 4 | 10.9 |
10 | Ni2B | I4/mcm (#140) | tetragonal | 0 | yes | -6.376 | 6 | 8.8 |
11 | Ni3B | Pnma (#62) | orthorhombic | 0 | yes | -6.265 | 16 | 9.4 |
12 | Ni4B3 | C2/c (#15) | monoclinic | 0 | yes | -6.451 | 14 | 8.5 |
13 | FeB | Cmcm (#63) | orthorhombic | 0 | yes | -7.946 | 4 | 8.0 |
14 | Fe2B | I4/mcm (#140) | tetragonal | 0 | no | -8.178 | 6 | 9.0 |
15 | Fe4Ni4 | P4/mmm (#123) | tetragonal | 0 | no | -7.185 | 2 | 11.3 |
16 | B8Fe4 | Cmcm (#63) | orthorhombic | 1 | no | -7.540 | 12 | 7.2 |
17 | FeNi20 | P-1 (#2) | triclinic | 3 | no | -5.924 | 21 | 10.9 |
18 | Fe25Ni | P-1 (#2) | triclinic | 5 | no | -8.334 | 26 | 11.5 |
19 | Fe3B | Pnma (#62) | orthorhombic | 10 | no | -8.233 | 16 | 9.8 |
20 | Fe4Ni22 | P-1 (#2) | triclinic | 10 | no | -6.238 | 13 | 11.0 |
21 | Fe3(Ni10B3)2 | Fm-3m (#225) | cubic | 11 | no | -6.462 | 29 | 9.8 |
22 | Fe11Ni | C2/m (#12) | monoclinic | 12 | no | -8.215 | 24 | 11.6 |
23 | Fe8Ni | P-1 (#2) | triclinic | 13 | no | -8.145 | 9 | 11.6 |
24 | Fe10Ni | P-1 (#2) | triclinic | 14 | no | -8.194 | 11 | 11.6 |
25 | Fe9Ni | C2/m (#12) | monoclinic | 15 | no | -8.171 | 20 | 11.6 |
41.7
11% |
Hull and stability | 39.2 | 10% |
Enumeration | 0.1 | 0% |
Finalization | 0.0 | 0% |
Total | 376.2 | 100% |
Require all elements |
True |
Skip existing formulas | True |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 300 |
Relaxation optimizer | fire |
Random seed | 44 |
Selected stable or near-hull GGen candidates as CIF files