GGen ran 1,360 trials across 68 B-Fe stoichiometries in 22.2 min, keeping 1,297 relaxed structures. 39 of them landed within 150 meV/atom of the convex hull, 37 of which the database had not seen before. The leading generated candidate is B2Fe4 in I4/mcm (#140), which sits on the hull (known).
Metric | Value |
|---|---|
Chemical system | B-Fe |
Stoichiometries | 68 |
Trials per stoichiometry | 20 |
Total trials | 1,360 |
Structures kept | 1,297 across 70 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 1 |
Phases within 150 meV/atom | 38 |
New compositions | 34 |
New polymorphs | 3 |
Best hull distance | 0 meV/atom (B2Fe4) |
Wall time | 22.2 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 | 4,900 |
Generated by GGen | 4,849 |
From the Materials Project | 32 |
From Alexandria | 19 |
Hull distances are computed against every B-Fe 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 125 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.
B2Fe4 in I4/mcm (#140), on the hull, -8.178 eV/atom, 12 atoms.
GGen B-Fe candidate: I4/mcm (#140), on the hull, -8.178 eV/atom, 12 atoms
B4Fe8 in I4/mcm (#140), 0 meV/atom above the hull, -8.178 eV/atom, 12 atoms.
GGen B-Fe candidate: I4/mcm (#140), 0 meV/atom above the hull, -8.178 eV/atom, 12 atoms
B2Fe7 in C2/m (#12), 39 meV/atom above the hull, -8.225 eV/atom, 18 atoms.
GGen B-Fe candidate: C2/m (#12), 39 meV/atom above the hull, -8.225 eV/atom, 18 atoms
The hull is drawn from every B-Fe 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 structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1287.7 | 97% |
Candidate relaxation gpu | 1223.8 | 92% |
Candidate generation cpu |
Parameter | Value |
|---|---|
Min atoms | 2 |
Max atoms | 20 |
Trials per composition | 20 |
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 |
188 |
Subsystems covered | 3 |
Phases on the hull | 5 |
Phases within 150 meV/atom | 125 |
Exploration runs | 2 |
Last explored | 2026-08-01T20:27:10 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | B2Fe4 | I4/mcm (#140) | tetragonal | 0 | yes | known | GGen | yes | -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 | FeB | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -7.946 | 4 | 8.0 |
6 | B4Fe8 | I4/mcm (#140) | tetragonal | 0 | no | known | GGen | yes | -8.178 | 12 | 9.0 |
7 | B8Fe16 | I4/mcm (#140) | tetragonal | 0 | no | known | GGen | no | -8.178 | 12 | 9.0 |
8 | Fe2B | I4/mcm (#140) | tetragonal | 0 | no | reference | MP | no | -8.178 | 6 | 9.0 |
9 | B8Fe4 | Cmcm (#63) | orthorhombic | 1 | no | new polymorph | GGen | no | -7.540 | 12 | 7.2 |
10 | Fe3B | Pnma (#62) | orthorhombic | 10 | no | reference | MP | no | -8.233 | 16 | 9.8 |
11 | Fe2B7 | Pbam (#55) | orthorhombic | 36 | no | reference | MP | no | -7.232 | 72 | 7.2 |
12 | B4Fe16 | P4_2/mnm (#136) | tetragonal | 38 | no | new composition | GGen | no | -8.244 | 20 | 10.2 |
13 | B6Fe | P2/m (#10) | monoclinic | 38 | no | new polymorph | GGen | no | -6.957 | 7 | 7.0 |
14 | B6Fe5 | Cm (#8) | monoclinic | 39 | no | new composition | GGen | no | -7.797 | 22 | 7.9 |
15 | B2Fe7 | C2/m (#12) | monoclinic | 39 | no | new composition | GGen | yes | -8.225 | 18 | 10.0 |
16 | B2Fe10 | Cmcm (#63) | orthorhombic | 41 | no | new composition | GGen | yes | -8.266 | 24 | 10.5 |
17 | BFe26 | Cm (#8) | monoclinic | 47 | no | new composition | GGen | no | -8.360 | 27 | 11.2 |
18 | BFe29 | P4/m (#83) | tetragonal | 48 | no | new composition | GGen | no | -8.362 | 30 | 11.2 |
19 | B4Fe10 | C2/m (#12) | monoclinic | 49 | no | new composition | GGen | no | -8.166 | 14 | 9.6 |
20 | B2Fe5 | C2/m (#12) | monoclinic | 49 | no | new composition | GGen | yes | -8.166 | 7 | 9.6 |
21 | B4Fe6 | P4/mbm (#127) | tetragonal | 51 | no | new polymorph | GGen | no | -8.034 | 10 | 8.7 |
22 | B8Fe12 | P4/mbm (#127) | tetragonal | 51 | no | new polymorph | GGen | no | -8.034 | 10 | 8.7 |
23 | BFe27 | P-1 (#2) | triclinic | 51 | no | new composition | GGen | no | -8.357 | 28 | 11.2 |
24 | B4Fe3 | C2/m (#12) | monoclinic | 54 | no | new composition | GGen | no | -7.719 | 14 | 7.9 |
25 | B5Fe14 | Cm (#8) | monoclinic | 57 | no | new composition | GGen | no | -8.176 | 19 | 9.7 |
222.2 |
17% |
Terminal generation | 41.7 | 3% |
Hull and stability | 0.5 | 0% |
Setup and load | 0.4 | 0% |
Enumeration | 0.0 | 0% |
Finalization | 0.0 | 0% |
Total | 1330.4 | 100% |
Min element fraction |
{'Fe': 0.6} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
GGen ran 1,360 trials across 68 B-Fe stoichiometries in 22.2 min, keeping 1,297 relaxed structures. 39 of them landed within 150 meV/atom of the convex hull, 37 of which the database had not seen before. The leading generated candidate is B2Fe4 in I4/mcm (#140), which sits on the hull (known).