GGen ran 1,000 trials across 100 Co-Fe-N-Ti stoichiometries in 23.0 min, keeping 907 relaxed structures. 35 of them landed within 150 meV/atom of the convex hull, 34 of which the database had not seen before. The leading generated candidate is CoFe3 in P4/mmm (#123), which sits on the hull (known).
GGen ran 1,000 trials across 100 Co-Fe-N-Ti stoichiometries in 23.0 min, keeping 907 relaxed structures. 35 of them landed within 150 meV/atom of the convex hull, 34 of which the database had not seen before. The leading generated candidate is CoFe3 in P4/mmm (#123), which sits on the hull (known).
Metric | Value |
|---|---|
Chemical system | Co-Fe-N-Ti |
Stoichiometries | 100 |
Trials per stoichiometry | 10 |
Total trials | 1,000 |
Structures kept | 907 across 104 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 1 |
Phases within 150 meV/atom | 34 |
New compositions | 33 |
New polymorphs | 1 |
Best hull distance | 0 meV/atom (CoFe3) |
Wall time | 23.0 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 | 8,128 |
Generated by GGen | 7,804 |
From Alexandria | 192 |
From the Materials Project | 132 |
Hull distances are computed against every Co-Fe-N-Ti 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 519 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.
CoFe3 in P4/mmm (#123), on the hull, -8.160 eV/atom, 4 atoms.
GGen Co-Fe-N-Ti candidate: P4/mmm (#123), on the hull, -8.160 eV/atom, 4 atoms
Fe14Ti in P-1 (#2), 1 meV/atom above the hull, -8.460 eV/atom, 15 atoms.
GGen Co-Fe-N-Ti candidate: P-1 (#2), 1 meV/atom above the hull, -8.460 eV/atom, 15 atoms
Fe7Ti in R-3m (#166), 1 meV/atom above the hull, -8.481 eV/atom, 24 atoms.
GGen Co-Fe-N-Ti candidate: R-3m (#166), 1 meV/atom above the hull, -8.481 eV/atom, 24 atoms
The hull is drawn from every Co-Fe-N-Ti 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 Co-Fe-N-Ti structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1313.0 | 95% |
Candidate relaxation gpu | 1159.0 | 84% |
Candidate generation cpu |
Parameter | Value |
|---|---|
Min atoms | 2 |
Max atoms | 16 |
Trials per composition | 10 |
Max stoichiometries | 100 |
Structured exploration summary, parameters, database stats, and stable phase metadata
Unique formulas |
1,010 |
Subsystems covered | 15 |
Phases on the hull | 25 |
Phases within 150 meV/atom | 519 |
Exploration runs | 1 |
Last explored | 2026-08-19T05:58:10 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Fe7Co | Im-3m (#229) | cubic | -0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
2 | Co10Fe14 | P-3m1 (#164) | trigonal | 0 | yes | new polymorph | GGen | no | -7.947 | 24 | 11.5 |
3 | Co2Fe14 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.303 | 16 | 11.6 |
4 | Co4Fe4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.834 | 8 | 11.5 |
5 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
6 | Co6Fe10 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.003 | 16 | 11.6 |
7 | CoFe13 | C2/m (#12) | monoclinic | 0 | yes | new polymorph | GGen | no | -8.360 | 28 | 11.5 |
8 | CoFe20 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.385 | 42 | 11.5 |
9 | CoFe24 | C2/m (#12) | monoclinic | 0 | yes | new composition | GGen | no | -8.393 | 50 | 11.5 |
10 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | yes | -8.160 | 4 | 11.6 |
11 | Fe11Co5 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.082 | 16 | 11.6 |
12 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
13 | Fe3N | P6_322 (#182) | hexagonal | 0 | yes | reference | MP | no | -8.502 | 8 | 10.1 |
14 | Fe8Ti | P-3m1 (#164) | trigonal | 0 | yes | new composition | GGen | no | -8.478 | 9 | 11.9 |
15 | Fe9Co7 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -7.920 | 16 | 11.5 |
16 | FeN | F-43m (#216) | cubic | 0 | yes | reference | MP | no | -8.518 | 2 | 9.5 |
17 | Ti2Co | Fd-3m (#227) | cubic | 0 | yes | reference | MP | no | -7.921 | 24 | 14.7 |
18 | Ti2N | P4_2/mnm (#136) | tetragonal | 0 | yes | reference | MP | no | -9.357 | 6 | 12.4 |
19 | Ti8FeCo7 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -7.974 | 16 | 13.1 |
20 | TiCo | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -7.885 | 2 | 13.2 |
21 | TiCo2 | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -7.677 | 24 | 12.2 |
22 | TiCo3 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -7.555 | 4 | 11.6 |
23 | TiFe | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -8.593 | 2 | 12.9 |
24 | TiFe2 | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -8.548 | 12 | 12.6 |
25 | TiN | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -9.827 | 2 | 9.6 |
229.1 |
17% |
Terminal generation | 59.0 | 4% |
Setup and load | 2.8 | 0% |
Hull and stability | 1.9 | 0% |
Enumeration | 1.1 | 0% |
Finalization | 0.0 | 0% |
Total | 1377.9 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Fe': 0.55} |
Max element fraction | {'Ti': 0.15, 'N': 0.2} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Selected stable or near-hull GGen candidates as CIF files