GGen ran 1,500 trials across 100 Co-Fe-W stoichiometries in 24.8 min, keeping 1,500 relaxed structures. 91 of them landed within 150 meV/atom of the convex hull, 91 of which the database had not seen before. The leading generated candidate is Co11FeW4 in Amm2 (#38), which sits 40 meV/atom above the hull (new composition).
GGen ran 1,500 trials across 100 Co-Fe-W stoichiometries in 24.8 min, keeping 1,500 relaxed structures. 91 of them landed within 150 meV/atom of the convex hull, 91 of which the database had not seen before. The leading generated candidate is Co11FeW4 in Amm2 (#38), which sits 40 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Co-Fe-W |
Stoichiometries | 100 |
Trials per stoichiometry | 15 |
Total trials | 1,500 |
Structures kept | 1,500 across 102 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 91 |
New compositions | 88 |
New polymorphs | 3 |
Best hull distance | 40 meV/atom (Co11FeW4) |
Wall time | 24.8 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 | 30,717 |
Generated by GGen | 30,487 |
From Alexandria | 184 |
From the Materials Project | 46 |
Hull distances are computed against every Co-Fe-W 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 659 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.
Co11FeW4 in Amm2 (#38), 40 meV/atom above the hull, -8.692 eV/atom, 32 atoms.
GGen Co-Fe-W candidate: Amm2 (#38), 40 meV/atom above the hull, -8.692 eV/atom, 32 atoms
Co4Fe2W2 in Pmmn (#59), 41 meV/atom above the hull, -8.928 eV/atom, 8 atoms.
GGen Co-Fe-W candidate: Pmmn (#59), 41 meV/atom above the hull, -8.928 eV/atom, 8 atoms
Co8Fe4W4 in P4_2/mmc (#131), 53 meV/atom above the hull, -8.916 eV/atom, 8 atoms.
GGen Co-Fe-W candidate: P4_2/mmc (#131), 53 meV/atom above the hull, -8.916 eV/atom, 8 atoms
The hull is drawn from every Co-Fe-W 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-W structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1435.9 | 97% |
Candidate relaxation gpu | 1287.4 | 87% |
Candidate generation cpu |
Parameter | Value |
|---|---|
Min atoms | 2 |
Max atoms | 16 |
Trials per composition | 15 |
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 |
844 |
Subsystems covered | 7 |
Phases on the hull | 14 |
Phases within 150 meV/atom | 659 |
Exploration runs | 6 |
Last explored | 2026-09-07T18:29:45 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Co2Fe14 | Im-3m (#229) | cubic | 0 | yes | known | GGen | no | -8.303 | 16 | 11.6 |
2 | Co3Fe5 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.003 | 16 | 11.5 |
3 | Co3W | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -8.652 | 8 | 11.6 |
4 | Co4Fe4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.834 | 2 | 11.5 |
5 | Co4Fe6 | P4/m (#83) | tetragonal | 0 | yes | new polymorph | GGen | no | -7.970 | 10 | 11.5 |
6 | Co5Fe11 | Amm2 (#38) | orthorhombic | 0 | yes | new polymorph | GGen | no | -8.082 | 32 | 11.6 |
7 | Co7Fe9 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.920 | 16 | 11.5 |
8 | CoFe15 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.369 | 32 | 11.5 |
9 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | no | -8.160 | 4 | 11.6 |
10 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
11 | Fe21W | P2/m (#10) | monoclinic | 0 | yes | new composition | GGen | no | -8.646 | 22 | 11.7 |
12 | Fe2W | P6_3/mmc (#194) | hexagonal | 0 | yes | reference | MP | no | -9.977 | 12 | 12.3 |
13 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
14 | Fe7W6 | R-3m (#166) | trigonal | 0 | yes | reference | MP | no | -10.554 | 13 | 13.1 |
15 | CoFe | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.834 | 2 | 11.5 |
16 | Co2Fe6 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.160 | 4 | 11.6 |
17 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | no | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
18 | Fe9Co7 | Pm-3m (#221) | cubic | 0 | no | reference | MP | no | -7.920 | 16 | 11.5 |
19 | Co2Fe2 | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.833 | 2 | 11.5 |
20 | Co8Fe8 | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.833 | 2 | 11.5 |
21 | Fe3Co | P4/mmm (#123) | tetragonal | 0 | no | reference | MP | no | -8.159 | 4 | 11.6 |
22 | CoFe24 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.393 | 50 | 11.5 |
23 | CoFe11 | P2/m (#10) | monoclinic | 0 | no | new composition | GGen | no | -8.347 | 12 | 11.5 |
24 | CoFe20 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.385 | 42 | 11.5 |
25 | Co4Fe12 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.159 | 4 | 11.6 |
343.4 |
23% |
Terminal generation | 38.0 | 3% |
Setup and load | 8.8 | 1% |
Hull and stability | 2.5 | 0% |
Enumeration | 0.4 | 0% |
Finalization | 0.0 | 0% |
Total | 1485.6 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Co': 0.4, 'W': 0.08} |
Max element fraction | {'W': 0.3, 'Fe': 0.4} |
Require all elements | True |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Random seed | 20260907 |
H6 (Co-Fe-W) ordering-pair update: the pre-registered TERMINAL branch has been applied.
The AFM arm's third attempt — the one authorized remediation, mixing_beta_mag 0.02 at otherwise frozen settings — terminally failed to converge with the same ABACUS charge-sloshing mode as attempts 1 and 2: attempt 3 run. Per the branch rule registered 2026-09-08 22:10Z, that closes the ordering pair as FM-lower-by-default with the non-convergence caveat, no fourth attempt.
What that means, precisely: E_FM = -30452.51775 eV with ordering_representable=true and DFT Ms 1.0291 T (FM run) is the only converged ordering energy for FeCo6W. E_AFM is undetermined after three attempts (two seed variants, one mixing change), so the FM-vs-AFM comparison is inconclusive. FM-lower-by-default is a default, not evidence of an FM ground state. Falsifier branch (b) of H6 is unresolved-with-caveat — neither passed nor refuted.
H6 stays open pending falsifier branch (c), tier-2 MAE on the FeCo6W 8-atom cell. That is currently blocked by the same 45-min stale-action reaper that killed the bcc Fe control twice (my kmesh 10³ rerun at 51 min,
One methodological scar worth stating in public: three attempts and roughly four hours of DFT bought no energy and no verdict because the fallback ladder (seed variant, mixing, kspacing) was not fully pre-registered before attempt 1. Next ordering pair on a Co-dominant cell gets the whole ladder up front, and stops at a repeated failure mode instead of escalating one knob at a time.
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