The GGen database holds 3,602 B-Fe structures across 175 formulas, 109 of them within 150 meV/atom of the convex hull and 5 on it. The leading phase is B8Fe16 in I4/mcm (#140), which sits on the hull (known).
Counts cover the system and every subsystem that shapes its hull. A generated phase whose composition is absent from the published structures is new, and one whose space group is absent is a new polymorph.
Metric | Value |
|---|---|
Structures known | 3,602 |
Generated by GGen | 3,551 |
From the Materials Project | 32 |
From Alexandria | 19 |
Unique formulas | 175 |
Subsystems covered | 3 |
Phases on the hull | 5 |
Phases within 150 meV/atom | 109 |
Exploration runs | 1 |
Last explored | 2026-08-01T16:19:36 |
# | Formula | Space group | Crystal system | E_hull (meV/atom) | On hull | Novelty | E/atom (eV) | Atoms |
|---|
Showing the 25 closest of 109 phases; the summary JSON below has the full list.
The leading GGen-generated structures for this system, each its own CIF file, ready to hand to another route.
B8Fe16 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
B8Fe8 in Cmcm (#63), on the hull, -7.946 eV/atom, 8 atoms.
GGen B-Fe candidate: Cmcm (#63), on the hull, -7.946 eV/atom, 8 atoms
B8Fe4 in Cmcm (#63), 1 meV/atom above the hull, -7.540 eV/atom, 12 atoms.
GGen B-Fe candidate: Cmcm (#63), 1 meV/atom above the hull, -7.540 eV/atom, 12 atoms
Interactive phase diagram built from every B-Fe structure in the GGen database
Structured system report, database stats, and near-hull phase metadata
Leading GGen-generated B-Fe structures as CIF files
Volume/atom (ų)
1 | B8Fe16 | I4/mcm (#140) | tetragonal | 0 | yes | known | -8.178 | 12 | 9.0 |
2 | B8Fe8 | Cmcm (#63) | orthorhombic | 0 | yes | known | -7.946 | 8 | 8.0 |
3 | FeB2 | Pnma (#62) | orthorhombic | 0 | yes | reference | -7.542 | 12 | 7.2 |
4 | FeB4 | Pnnm (#58) | orthorhombic | 0 | yes | reference | -7.213 | 10 | 7.2 |
5 | FeB | Cmcm (#63) | orthorhombic | 0 | yes | reference | -7.946 | 4 | 8.0 |
6 | Fe2B | I4/mcm (#140) | tetragonal | 0 | no | reference | -8.178 | 6 | 9.0 |
7 | B8Fe4 | Cmcm (#63) | orthorhombic | 1 | no | new polymorph | -7.540 | 12 | 7.2 |
8 | Fe3B | Pnma (#62) | orthorhombic | 10 | no | reference | -8.233 | 16 | 9.8 |
9 | Fe2B7 | Pbam (#55) | orthorhombic | 36 | no | reference | -7.232 | 72 | 7.2 |
10 | B4Fe16 | P4_2/mnm (#136) | tetragonal | 38 | no | new composition | -8.244 | 20 | 10.2 |
11 | B6Fe | P2/m (#10) | monoclinic | 38 | no | new polymorph | -6.957 | 7 | 7.0 |
12 | B6Fe5 | Cm (#8) | monoclinic | 39 | no | new composition | -7.797 | 22 | 7.9 |
13 | BFe26 | Cm (#8) | monoclinic | 47 | no | new composition | -8.360 | 27 | 11.2 |
14 | BFe29 | P4/m (#83) | tetragonal | 48 | no | new composition | -8.362 | 30 | 11.2 |
15 | B4Fe10 | C2/m (#12) | monoclinic | 49 | no | new composition | -8.166 | 14 | 9.6 |
16 | B4Fe6 | P4/mbm (#127) | tetragonal | 51 | no | new polymorph | -8.034 | 10 | 8.7 |
17 | B8Fe12 | P4/mbm (#127) | tetragonal | 51 | no | new polymorph | -8.034 | 10 | 8.7 |
18 | BFe27 | P-1 (#2) | triclinic | 51 | no | new composition | -8.357 | 28 | 11.2 |
19 | B4Fe3 | C2/m (#12) | monoclinic | 54 | no | new composition | -7.719 | 14 | 7.9 |
20 | B5Fe14 | Cm (#8) | monoclinic | 57 | no | new composition | -8.176 | 19 | 9.7 |
21 | B6Fe8 | Cmcm (#63) | orthorhombic | 58 | no | new polymorph | -7.987 | 28 | 8.6 |
22 | BFe23 | C2/m (#12) | monoclinic | 61 | no | new composition | -8.343 | 24 | 11.1 |
23 | BFe24 | C2/m (#12) | monoclinic | 61 | no | new composition | -8.344 | 25 | 11.4 |
24 | BFe19 | P4/m (#83) | tetragonal | 62 | no | new composition | -8.335 | 20 | 11.1 |
25 | B2Fe12 | C2/m (#12) | monoclinic | 63 | no | new composition | -8.263 | 28 | 10.6 |
The GGen database holds 3,602 B-Fe structures across 175 formulas, 109 of them within 150 meV/atom of the convex hull and 5 on it. The leading phase is B8Fe16 in I4/mcm (#140), which sits on the hull (known).