GGen ran 240 trials across 24 C-Fe-N stoichiometries in 12.9 min, keeping 204 relaxed structures. 20 of them landed within 150 meV/atom of the convex hull, 20 of which the database had not seen before. The leading generated candidate is CFe33N3 in P1 (#1), which sits 48 meV/atom above the hull (new composition).
GGen ran 240 trials across 24 C-Fe-N stoichiometries in 12.9 min, keeping 204 relaxed structures. 20 of them landed within 150 meV/atom of the convex hull, 20 of which the database had not seen before. The leading generated candidate is CFe33N3 in P1 (#1), which sits 48 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | C-Fe-N |
Stoichiometries | 24 |
Trials per stoichiometry | 10 |
Total trials | 240 |
Structures kept | 204 across 26 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 20 |
New compositions | 20 |
New polymorphs | 0 |
Best hull distance | 48 meV/atom (CFe33N3) |
Wall time | 12.9 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 | 1,510 |
Generated by GGen | 1,237 |
From Alexandria | 141 |
From the Materials Project | 132 |
Hull distances are computed against every C-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 88 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.
CFe33N3 in P1 (#1), 48 meV/atom above the hull, -8.431 eV/atom, 37 atoms.
GGen C-Fe-N candidate: P1 (#1), 48 meV/atom above the hull, -8.431 eV/atom, 37 atoms
CFe34N2 in P1 (#1), 50 meV/atom above the hull, -8.422 eV/atom, 37 atoms.
GGen C-Fe-N candidate: P1 (#1), 50 meV/atom above the hull, -8.422 eV/atom, 37 atoms
CFe24N in P1 (#1), 50 meV/atom above the hull, -8.426 eV/atom, 26 atoms.
GGen C-Fe-N candidate: P1 (#1), 50 meV/atom above the hull, -8.426 eV/atom, 26 atoms
The hull is drawn from every C-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 C-Fe-N structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 715.4 | 92% |
Candidate relaxation gpu | 672.5 | 87% |
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 |
237 |
Subsystems covered | 7 |
Phases on the hull | 2 |
Phases within 150 meV/atom | 88 |
Exploration runs | 1 |
Last explored | 2026-08-26T02:05:26 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Fe6N2 | P6_322 (#182) | hexagonal | 0 | yes | known | GGen | no | -8.503 | 8 | 10.1 |
2 | FeN | F-43m (#216) | cubic | 0 | yes | reference | MP | no | -8.518 | 2 | 9.5 |
3 | Fe3N | P6_322 (#182) | hexagonal | 0 | no | reference | MP | no | -8.502 | 8 | 10.1 |
4 | Fe8N8 | F-43m (#216) | cubic | 1 | no | known | GGen | no | -8.517 | 16 | 9.5 |
5 | Fe12N4 | R-3c (#167) | trigonal | 2 | no | new polymorph | GGen | no | -8.501 | 24 | 10.1 |
6 | Fe8N2 | Pmna (#53) | orthorhombic | 8 | no | new polymorph | GGen | no | -8.481 | 10 | 10.4 |
7 | Fe16N4 | P2/c (#13) | monoclinic | 12 | no | new polymorph | GGen | no | -8.477 | 20 | 10.5 |
8 | Fe8N3 | C2 (#5) | monoclinic | 14 | no | reference | MP | no | -8.490 | 33 | 9.9 |
9 | Fe28N | P-1 (#2) | triclinic | 14 | no | new composition | GGen | no | -8.431 | 29 | 11.4 |
10 | Fe22N | C2/m (#12) | monoclinic | 16 | no | new composition | GGen | no | -8.432 | 23 | 11.4 |
11 | Fe12N | I4/mmm (#139) | tetragonal | 16 | no | new composition | GGen | no | -8.440 | 26 | 11.2 |
12 | Fe13N | C2/m (#12) | monoclinic | 16 | no | new composition | GGen | no | -8.438 | 28 | 11.2 |
13 | Fe8N | I4/mmm (#139) | tetragonal | 18 | no | reference | MP | no | -8.448 | 9 | 11.2 |
14 | Fe16N | C2/m (#12) | monoclinic | 18 | no | new composition | GGen | no | -8.433 | 17 | 11.3 |
15 | Fe10N | Cmmm (#65) | orthorhombic | 19 | no | new composition | GGen | no | -8.441 | 22 | 11.2 |
16 | Fe18N | P-1 (#2) | triclinic | 20 | no | new composition | GGen | no | -8.430 | 19 | 11.4 |
17 | Fe16N2 | Cmmm (#65) | orthorhombic | 22 | no | new polymorph | GGen | no | -8.443 | 18 | 11.1 |
18 | Fe15N | P-1 (#2) | triclinic | 23 | no | new composition | GGen | no | -8.430 | 16 | 11.3 |
19 | Fe14N | P2/m (#10) | monoclinic | 24 | no | new composition | GGen | no | -8.430 | 15 | 11.3 |
20 | Fe12N5 | P-31m (#162) | trigonal | 27 | no | reference | MP | no | -8.478 | 34 | 9.7 |
21 | Fe10N2 | C222_1 (#20) | orthorhombic | 30 | no | new polymorph | GGen | no | -8.450 | 24 | 10.7 |
22 | Fe9N | P-1 (#2) | triclinic | 31 | no | new composition | GGen | no | -8.431 | 10 | 11.2 |
23 | Fe20N2 | P-1 (#2) | triclinic | 31 | no | new composition | GGen | no | -8.429 | 22 | 11.2 |
24 | Fe11N | P-1 (#2) | triclinic | 31 | no | new composition | GGen | no | -8.427 | 12 | 11.3 |
25 | Fe7N | C2/m (#12) | monoclinic | 32 | no | new composition | GGen | no | -8.437 | 16 | 11.0 |
144.7 |
19% |
Terminal generation | 51.2 | 7% |
Setup and load | 5.0 | 1% |
Enumeration | 2.0 | 0% |
Hull and stability | 0.7 | 0% |
Finalization | 0.0 | 0% |
Total | 774.2 | 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 | 20260825 |