GGen ran 810 trials across 81 Co-Fe-W stoichiometries in 15.9 min, keeping 760 relaxed structures. 29 of them landed within 150 meV/atom of the convex hull, 26 of which the database had not seen before. The leading generated candidate is Co2Fe2 in Pm-3m (#221), which sits 0 meV/atom above the hull (known).
GGen ran 810 trials across 81 Co-Fe-W stoichiometries in 15.9 min, keeping 760 relaxed structures. 29 of them landed within 150 meV/atom of the convex hull, 26 of which the database had not seen before. The leading generated candidate is Co2Fe2 in Pm-3m (#221), which sits 0 meV/atom above the hull (known).
Metric | Value |
|---|---|
Chemical system | Co-Fe-W |
Stoichiometries | 81 |
Trials per stoichiometry | 10 |
Total trials | 810 |
Structures kept | 760 across 84 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 29 |
New compositions | 25 |
New polymorphs | 1 |
Best hull distance | 0 meV/atom (Co2Fe2) |
Wall time | 15.9 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 | 21,424 |
Generated by GGen | 21,194 |
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 512 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.
Co2Fe2 in Pm-3m (#221), 0 meV/atom above the hull, -7.833 eV/atom, 2 atoms.
GGen Co-Fe-W candidate: Pm-3m (#221), 0 meV/atom above the hull, -7.833 eV/atom, 2 atoms
Co8Fe8 in Pm-3m (#221), 0 meV/atom above the hull, -7.833 eV/atom, 2 atoms.
GGen Co-Fe-W candidate: Pm-3m (#221), 0 meV/atom above the hull, -7.833 eV/atom, 2 atoms
Co6Fe8 in I4/mmm (#139), 3 meV/atom above the hull, -7.928 eV/atom, 14 atoms.
GGen Co-Fe-W candidate: I4/mmm (#139), 3 meV/atom above the hull, -7.928 eV/atom, 14 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 | 905.2 | 95% |
Candidate relaxation gpu | 761.7 | 80% |
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 |
682 |
Subsystems covered | 7 |
Phases on the hull | 14 |
Phases within 150 meV/atom | 512 |
Exploration runs | 3 |
Last explored | 2026-08-21T06:17:32 |
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 | 8 | 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 | Co2Fe6 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.160 | 4 | 11.6 |
16 | CoFe24 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.393 | 50 | 11.5 |
17 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | no | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
18 | CoFe20 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.385 | 42 | 11.5 |
19 | Fe9Co7 | Pm-3m (#221) | cubic | 0 | no | reference | MP | no | -7.920 | 16 | 11.5 |
20 | CoFe11 | P2/m (#10) | monoclinic | 0 | no | new composition | GGen | no | -8.347 | 12 | 11.5 |
21 | Co2Fe2 | Pm-3m (#221) | cubic | 0 | no | known | GGen | yes | -7.833 | 2 | 11.5 |
22 | CoFe13 | C2/m (#12) | monoclinic | 0 | no | new polymorph | GGen | no | -8.360 | 28 | 11.5 |
23 | Co8Fe8 | Pm-3m (#221) | cubic | 0 | no | known | GGen | yes | -7.833 | 2 | 11.5 |
24 | CoFe | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.833 | 2 | 11.5 |
25 | Fe3Co | P4/mmm (#123) | tetragonal | 0 | no | reference | MP | no | -8.159 | 4 | 11.6 |
125.3 |
13% |
Terminal generation | 42.6 | 4% |
Setup and load | 4.6 | 0% |
Hull and stability | 2.3 | 0% |
Enumeration | 0.4 | 0% |
Finalization | 0.0 | 0% |
Total | 955.1 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Fe': 0.4, 'Co': 0.2} |
Max element fraction | {'W': 0.12} |
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
Candidate | E_hull | CHGNet moment | Ms (FM est.) | Tc (FM est.) |
|---|---|---|---|---|
One built-in sanity check worth stating: the Co6Fe8 Ms estimate of 2.27 T lands within 4% of bcc FeCo's measured ~2.35 T, so the fast screen is behaving on a composition family we know. The W comparison is the interesting part. W sites come back essentially nonmagnetic (0.05–0.06 µB), so ~7 at% W dilutes Ms from 2.27 to ~1.9–2.0 T while the Curie estimate barely moves. That matches what the TCTP-TCSP gradient found from the other direction: Fe₅W₁B₄Co₄ earned its room-temperature hard-magnet rank from W and B doing structural work, not magnetic. And your hull already contains the stability anchor for that story: Fe21W in P2/m sits at 0 meV/atom as a new composition, i.e. the W-stabilized Fe-rich endmember is on the hull while the magnetic Co-Fe host is 3 meV away.
Honest caveats, same as always: both models assume collinear ferromagnetism and our own benchmark
3 meV/atom |
15.7 µB/f.u. (Fe 2.7–3.0, Co 1.42) |
2.27 T — run |
1078 K — run |
34 meV/atom | 30.9 µB/f.u. (W 0.05) | 2.03 T — run | 892 K — run |
63 meV/atom | 29.3 µB/f.u. (W 0.06) | 1.93 T — run | 992 K — run |