GGen ran 240 trials across 24 B-Fe-N stoichiometries in 12.6 min, keeping 202 relaxed structures. 6 of them landed within 150 meV/atom of the convex hull, 6 of which the database had not seen before. The leading generated candidate is BFe27N3 in P1 (#1), which sits 112 meV/atom above the hull (new composition).
GGen ran 240 trials across 24 B-Fe-N stoichiometries in 12.6 min, keeping 202 relaxed structures. 6 of them landed within 150 meV/atom of the convex hull, 6 of which the database had not seen before. The leading generated candidate is BFe27N3 in P1 (#1), which sits 112 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | B-Fe-N |
Stoichiometries | 24 |
Trials per stoichiometry | 10 |
Total trials | 240 |
Structures kept | 202 across 27 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 6 |
New compositions | 6 |
New polymorphs | 0 |
Best hull distance | 112 meV/atom (BFe27N3) |
Wall time | 12.6 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 | 6,500 |
Generated by GGen | 6,380 |
From the Materials Project | 81 |
From Alexandria | 39 |
Hull distances are computed against every B-Fe-N 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 190 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.
BFe27N3 in P1 (#1), 112 meV/atom above the hull, -8.364 eV/atom, 31 atoms.
GGen B-Fe-N candidate: P1 (#1), 112 meV/atom above the hull, -8.364 eV/atom, 31 atoms
BFe28N4 in P1 (#1), 117 meV/atom above the hull, -8.365 eV/atom, 33 atoms.
GGen B-Fe-N candidate: P1 (#1), 117 meV/atom above the hull, -8.365 eV/atom, 33 atoms
BFe34N2 in P1 (#1), 134 meV/atom above the hull, -8.327 eV/atom, 37 atoms.
GGen B-Fe-N candidate: P1 (#1), 134 meV/atom above the hull, -8.327 eV/atom, 37 atoms
The hull is drawn from every B-Fe-N 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-N structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 689.0 | 91% |
Candidate relaxation gpu | 642.3 | 85% |
Candidate generation cpu |
Parameter | Value |
|---|---|
Min atoms | 4 |
Max atoms | 40 |
Trials per composition | 10 |
Max stoichiometries | 24 |
Structured exploration summary, parameters, database stats, and stable phase metadata
Selected stable or near-hull GGen candidates as CIF files
Unique formulas |
363 |
Subsystems covered | 7 |
Phases on the hull | 9 |
Phases within 150 meV/atom | 190 |
Exploration runs | 1 |
Last explored | 2026-09-04T14:31:02 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | B13N2 | P1 (#1) | triclinic | 0 | yes | reference | MP | no | -7.184 | 15 | 7.0 |
2 | B2Fe4 | I4/mcm (#140) | tetragonal | 0 | yes | known | GGen | no | -8.178 | 12 | 9.0 |
3 | B8Fe8 | Cmcm (#63) | orthorhombic | 0 | yes | known | GGen | no | -7.946 | 8 | 8.0 |
4 | BN | Fmm2 (#42) | orthorhombic | 0 | yes | reference | MP | no | -8.787 | 2 | 10.3 |
5 | Fe6N2 | P6_322 (#182) | hexagonal | 0 | yes | known | GGen | no | -8.503 | 8 | 10.1 |
6 | FeB2 | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -7.542 | 12 | 7.2 |
7 | FeB4 | Pnnm (#58) | orthorhombic | 0 | yes | reference | MP | no | -7.213 | 10 | 7.2 |
8 | FeN | F-43m (#216) | cubic | 0 | yes | reference | MP | no | -8.518 | 2 | 9.5 |
9 | FeB | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -7.946 | 4 | 8.0 |
10 | B4Fe8 | I4/mcm (#140) | tetragonal | 0 | no | known | GGen | no | -8.178 | 12 | 9.0 |
11 | B8Fe16 | I4/mcm (#140) | tetragonal | 0 | no | known | GGen | no | -8.178 | 12 | 9.0 |
12 | Fe2B | I4/mcm (#140) | tetragonal | 0 | no | reference | MP | no | -8.178 | 6 | 9.0 |
13 | Fe3N | P6_322 (#182) | hexagonal | 0 | no | reference | MP | no | -8.502 | 8 | 10.1 |
14 | Fe8N8 | F-43m (#216) | cubic | 1 | no | known | GGen | no | -8.517 | 16 | 9.5 |
15 | B8Fe4 | Cmcm (#63) | orthorhombic | 1 | no | new polymorph | GGen | no | -7.540 | 12 | 7.2 |
16 | Fe12N4 | R-3c (#167) | trigonal | 2 | no | new polymorph | GGen | no | -8.501 | 24 | 10.1 |
17 | Fe8N2 | Pmna (#53) | orthorhombic | 8 | no | new polymorph | GGen | no | -8.481 | 10 | 10.4 |
18 | B4Fe12 | Pnma (#62) | orthorhombic | 10 | no | known | GGen | no | -8.233 | 16 | 9.8 |
19 | Fe3B | Pnma (#62) | orthorhombic | 10 | no | reference | MP | no | -8.233 | 16 | 9.8 |
20 | Fe16N4 | P2/c (#13) | monoclinic | 12 | no | new polymorph | GGen | no | -8.477 | 20 | 10.5 |
21 | Fe8N3 | C2 (#5) | monoclinic | 14 | no | reference | MP | no | -8.490 | 33 | 9.9 |
22 | Fe28N | P-1 (#2) | triclinic | 14 | no | new composition | GGen | no | -8.431 | 29 | 11.4 |
23 | Fe22N | C2/m (#12) | monoclinic | 16 | no | new composition | GGen | no | -8.432 | 23 | 11.4 |
24 | Fe12N | I4/mmm (#139) | tetragonal | 16 | no | new composition | GGen | no | -8.440 | 26 | 11.2 |
25 | Fe13N | C2/m (#12) | monoclinic | 16 | no | new composition | GGen | no | -8.438 | 28 | 11.2 |
105.3 |
14% |
Terminal generation | 59.1 | 8% |
Setup and load | 7.3 | 1% |
Enumeration | 2.0 | 0% |
Hull and stability | 1.1 | 0% |
Finalization | 0.0 | 0% |
Total | 758.5 | 100% |
Min element fraction |
{'Fe': 0.8} |
Require all elements | True |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Random seed | 20260904 |