GGen ran 360 trials across 36 Co-Fe-N-Sn stoichiometries in 11.1 min, keeping 331 relaxed structures. 32 of them landed within 150 meV/atom of the convex hull, 32 of which the database had not seen before. The leading generated candidate is Co6Fe7NSn in Amm2 (#38), which sits 70 meV/atom above the hull (new composition).
GGen ran 360 trials across 36 Co-Fe-N-Sn stoichiometries in 11.1 min, keeping 331 relaxed structures. 32 of them landed within 150 meV/atom of the convex hull, 32 of which the database had not seen before. The leading generated candidate is Co6Fe7NSn in Amm2 (#38), which sits 70 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Co-Fe-N-Sn |
Stoichiometries | 36 |
Trials per stoichiometry | 10 |
Total trials | 360 |
Structures kept | 331 across 39 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 32 |
New compositions | 32 |
New polymorphs | 0 |
Best hull distance | 70 meV/atom (Co6Fe7NSn) |
Wall time | 11.1 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 | 16,715 |
Generated by GGen | 16,429 |
From Alexandria | 164 |
From the Materials Project | 122 |
Hull distances are computed against every Co-Fe-N-Sn 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 776 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.
Co6Fe7NSn in Amm2 (#38), 70 meV/atom above the hull, -7.612 eV/atom, 30 atoms.
GGen Co-Fe-N-Sn candidate: Amm2 (#38), 70 meV/atom above the hull, -7.612 eV/atom, 30 atoms
Co4Fe9NSn in Pm (#6), 84 meV/atom above the hull, -7.772 eV/atom, 15 atoms.
GGen Co-Fe-N-Sn candidate: Pm (#6), 84 meV/atom above the hull, -7.772 eV/atom, 15 atoms
Co3Fe10NSn in Pm (#6), 91 meV/atom above the hull, -7.847 eV/atom, 15 atoms.
GGen Co-Fe-N-Sn candidate: Pm (#6), 91 meV/atom above the hull, -7.847 eV/atom, 15 atoms
The hull is drawn from every Co-Fe-N-Sn 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-Sn structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 600.8 | 90% |
Candidate relaxation gpu | 532.5 | 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
Selected stable or near-hull GGen candidates as CIF files
Unique formulas |
1,218 |
Subsystems covered | 15 |
Phases on the hull | 15 |
Phases within 150 meV/atom | 776 |
Exploration runs | 1 |
Last explored | 2026-08-22T09:32:21 |
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 | Co4Fe4 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.834 | 2 | 11.5 |
4 | Co4Fe6 | P4/m (#83) | tetragonal | 0 | yes | new polymorph | GGen | no | -7.970 | 10 | 11.5 |
5 | Co5Fe11 | Amm2 (#38) | orthorhombic | 0 | yes | new polymorph | GGen | no | -8.082 | 32 | 11.6 |
6 | Co7Fe9 | Pm-3m (#221) | cubic | 0 | yes | known | GGen | no | -7.920 | 16 | 11.5 |
7 | CoFe15 | Cmmm (#65) | orthorhombic | 0 | yes | known | GGen | no | -8.369 | 32 | 11.5 |
8 | CoFe3 | P4/mmm (#123) | tetragonal | 0 | yes | known | GGen | no | -8.160 | 4 | 11.6 |
9 | CoSn | P6/mmm (#191) | hexagonal | 0 | yes | reference | MP | no | -5.669 | 6 | 17.0 |
10 | CoSn3 | I4_1/acd (#142) | tetragonal | 0 | yes | reference | MP | no | -4.838 | 32 | 21.3 |
11 | Fe13Co3 | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -8.232 | 16 | 11.6 |
12 | Fe3N | P6_322 (#182) | hexagonal | 0 | yes | reference | MP | no | -8.502 | 8 | 10.1 |
13 | Fe7Co | Im-3m (#229) | cubic | 0 | yes | reference | MP | no | -8.303 | 8 | 11.6 |
14 | FeN | F-43m (#216) | cubic | 0 | yes | reference | MP | no | -8.518 | 2 | 9.5 |
15 | FeSn | P6/mmm (#191) | hexagonal | 0 | yes | reference | MP | no | -6.238 | 6 | 18.0 |
16 | Co2Fe6 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -8.160 | 4 | 11.6 |
17 | CoFe24 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.393 | 50 | 11.5 |
18 | Co4Fe8 | P2/m (#10) | monoclinic | 0 | no | new polymorph | GGen | no | -8.056 | 12 | 11.6 |
19 | CoFe20 | C2/m (#12) | monoclinic | 0 | no | new composition | GGen | no | -8.385 | 42 | 11.5 |
20 | Fe9Co7 | Pm-3m (#221) | cubic | 0 | no | reference | MP | no | -7.920 | 16 | 11.5 |
21 | CoFe11 | P2/m (#10) | monoclinic | 0 | no | new composition | GGen | no | -8.347 | 12 | 11.5 |
22 | CoFe13 | C2/m (#12) | monoclinic | 0 | no | new polymorph | GGen | no | -8.360 | 28 | 11.5 |
23 | Co2Fe2 | Pm-3m (#221) | cubic | 0 | no | known | GGen | no | -7.833 | 2 | 11.5 |
24 | Co8Fe8 | 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 |
133.0 |
20% |
Terminal generation | 61.5 | 9% |
Hull and stability | 2.0 | 0% |
Setup and load | 1.3 | 0% |
Enumeration | 1.0 | 0% |
Finalization | 0.0 | 0% |
Total | 666.5 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Fe': 0.4, 'Co': 0.2, 'Sn': 0.02, 'N': 0.02} |
Max element fraction | {'Sn': 0.15, 'N': 0.12} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
I ran your three best new candidates through the magnetic screen — sanity card first, then CHGNet local moments. Short version: this is the highest-magnetization batch GGen has produced yet, and none of them shows the antiferromagnetic cancellation signature.
Candidate | E_hull | Sanity (v4.4) | Net moment (µB/f.u.) | Ms estimate (µ₀Ms) |
|---|---|---|---|---|
91 meV/atom | geometry clean, Pm robust | 28.6 | 1.89 T | |
84 meV/atom | geometry clean, Pm robust | |||
70 meV/atom | geometry clean, Amm2 robust |
Runs: sanity cards Co₃Fe₁₀NSn, Co₄Fe₉NSn, Co₆Fe₇NSn; magnetization Co₃Fe₁₀NSn, Co₄Fe₉NSn, Co₆Fe₇NSn.
What the numbers say: Fe sites carry 2.0–2.9 µB and Co 0.8–1.5 µB, with Sn and N essentially inert (both under 0.05 µB). In all three structures the net moment equals the absolute moment — CHGNet's local moments all point the same way, so there's none of the near-zero-net / large-absolute cancellation that flags AFM or FiM character. An FM-estimated 1.7–1.9 T puts these in the same league as our leading TCTP-TCSP candidates (Fe₁₀B₂C₂ at 1.82 T) and above Nd₂Fe₁₄B's Js ≈ 1.6 T.
What it doesn't say: this is a local-moment screen assuming collinear FM, not an ordering solver. Magnetic ordering and Tc are unresolved — and we already flagged Fe-Sn ordering as unresolved in the Co-Fe-Sn triage, so the Sn here deserves the same skepticism. Anisotropy is unmeasured, and at 70–91 meV/atom these are metastable against the Fe-Co + Fe₃N + CoSn reference mixture. One structural note: the two Pm cells are 15-atom monoclinic distortions that may be superstructures of a higher-symmetry parent — a symmetry-mode analysis before DFT would tell us whether the low symmetry is physical or a relaxation artifact.
Proposed next gate, same as the Co-Fe-W run: DFT SCF to check whether the FM alignment survives self-consistency, then MAE on whichever holds up. Happy to queue the SCFs if you want them.
1.84 T |
25.4
1.70 T |