GGen ran 840 trials across 56 Fe-Ni stoichiometries in 15.2 min, keeping 825 relaxed structures. 39 of them landed within 150 meV/atom of the convex hull, 37 of which the database had not seen before. The leading generated candidate is Fe2Ni2 in P4/mmm (#123), which sits 0 meV/atom above the hull (known).
GGen ran 840 trials across 56 Fe-Ni stoichiometries in 15.2 min, keeping 825 relaxed structures. 39 of them landed within 150 meV/atom of the convex hull, 37 of which the database had not seen before. The leading generated candidate is Fe2Ni2 in P4/mmm (#123), which sits 0 meV/atom above the hull (known).
Metric | Value |
|---|---|
Chemical system | Fe-Ni |
Stoichiometries | 56 |
Trials per stoichiometry | 15 |
Total trials | 840 |
Structures kept | 825 across 58 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 39 |
New compositions | 29 |
New polymorphs | 8 |
Best hull distance | 0 meV/atom (Fe2Ni2) |
Wall time | 15.2 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 | 2,690 |
Generated by GGen | 2,604 |
From Alexandria | 55 |
From the Materials Project | 31 |
Hull distances are computed against every Fe-Ni 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 106 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.
Fe2Ni2 in P4/mmm (#123), 0 meV/atom above the hull, -7.185 eV/atom, 2 atoms.
GGen Fe-Ni candidate: P4/mmm (#123), 0 meV/atom above the hull, -7.185 eV/atom, 2 atoms
Fe3Ni5 in P4/mmm (#123), 5 meV/atom above the hull, -6.857 eV/atom, 8 atoms.
GGen Fe-Ni candidate: P4/mmm (#123), 5 meV/atom above the hull, -6.857 eV/atom, 8 atoms
Fe7Ni9 in P4/mmm (#123), 7 meV/atom above the hull, -7.016 eV/atom, 16 atoms.
GGen Fe-Ni candidate: P4/mmm (#123), 7 meV/atom above the hull, -7.016 eV/atom, 16 atoms
The hull is drawn from every Fe-Ni 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 Fe-Ni structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 869.2 | 95% |
Candidate relaxation gpu | 727.1 | 80% |
Candidate generation cpu |
Parameter | Value |
|---|---|
Min atoms | 2 |
Max atoms | 20 |
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 |
118 |
Subsystems covered | 3 |
Phases on the hull | 2 |
Phases within 150 meV/atom | 106 |
Exploration runs | 1 |
Last explored | 2026-09-05T12:16:40 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | FeNi | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -7.185 | 2 | 11.3 |
2 | FeNi3 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.540 | 4 | 11.1 |
3 | Fe4Ni4 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.185 | 2 | 11.3 |
4 | Fe8Ni8 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -7.185 | 2 | 11.3 |
5 | Fe2Ni2 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | yes | -7.185 | 2 | 11.3 |
6 | FeNi20 | P-1 (#2) | triclinic | 3 | no | new composition | GGen | no | -5.924 | 21 | 10.9 |
7 | Fe25Ni | P-1 (#2) | triclinic | 5 | no | new composition | GGen | no | -8.334 | 26 | 11.5 |
8 | Fe3Ni5 | P4/mmm (#123) | tetragonal | 5 | no | new polymorph | GGen | yes | -6.857 | 8 | 11.2 |
9 | Fe7Ni9 | P4/mmm (#123) | tetragonal | 7 | no | new composition | GGen | yes | -7.016 | 16 | 11.3 |
10 | Fe6Ni10 | P4/mmm (#123) | tetragonal | 8 | no | new polymorph | GGen | yes | -6.854 | 8 | 11.2 |
11 | Fe4Ni3 | I4/mmm (#139) | tetragonal | 9 | no | known | GGen | no | -7.355 | 14 | 11.4 |
12 | Fe4Ni22 | P-1 (#2) | triclinic | 10 | no | new composition | GGen | no | -6.238 | 13 | 11.0 |
13 | Fe11Ni | C2/m (#12) | monoclinic | 12 | no | new composition | GGen | no | -8.215 | 24 | 11.6 |
14 | Fe3Ni2 | I4/mmm (#139) | tetragonal | 12 | no | new polymorph | GGen | no | -7.422 | 10 | 11.4 |
15 | Fe8Ni | P-1 (#2) | triclinic | 13 | no | new polymorph | GGen | no | -8.145 | 9 | 11.6 |
16 | Fe10Ni | P-1 (#2) | triclinic | 14 | no | new composition | GGen | no | -8.194 | 11 | 11.6 |
17 | Fe9Ni | C2/m (#12) | monoclinic | 15 | no | new composition | GGen | no | -8.171 | 20 | 11.6 |
18 | Fe7Ni | C2/m (#12) | monoclinic | 15 | no | new polymorph | GGen | no | -8.108 | 16 | 11.6 |
19 | Fe3Ni4 | Immm (#71) | orthorhombic | 15 | no | new polymorph | GGen | no | -6.985 | 14 | 11.2 |
20 | FeNi4 | I4/m (#87) | tetragonal | 16 | no | new polymorph | GGen | no | -6.372 | 5 | 11.0 |
21 | Fe6Ni | R-3 (#148) | trigonal | 18 | no | new composition | GGen | no | -8.061 | 21 | 11.6 |
22 | Fe10Ni2 | P-1 (#2) | triclinic | 19 | no | new composition | GGen | no | -7.999 | 12 | 11.6 |
23 | FeNi27 | P1 (#1) | triclinic | 20 | no | new composition | GGen | no | -5.872 | 28 | 10.9 |
24 | Fe5Ni7 | Pmmm (#47) | orthorhombic | 20 | no | new composition | GGen | yes | -6.950 | 12 | 11.2 |
25 | Fe11Ni2 | C2/m (#12) | monoclinic | 20 | no | new composition | GGen | no | -8.030 | 26 | 11.6 |
111.1 |
12% |
Terminal generation | 36.6 | 4% |
Setup and load | 2.9 | 0% |
Hull and stability | 1.2 | 0% |
Enumeration | 0.3 | 0% |
Finalization | 0.0 | 0% |
Total | 910.2 | 100% |
Crystal systems |
tetragonal |
Min element fraction | {'Fe': 0.35} |
Max element fraction | {'Fe': 0.65} |
Require all elements | True |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Random seed | 20260905 |
Magnetic gate (CHGNet local moments, FM-aligned). Both of this run's best new P4/mmm candidates are strongly ferromagnetic:
Fe3Ni5 (5 meV/atom): Fe sites 2.58-2.78 μB, net 8.35 μB/cell, μ0Ms 1.09 T. View run
Fe7Ni9 (7 meV/atom): Fe sites 2.60-2.69 μB, net 19.17 μB/cell, μ0Ms 1.24 T. View run
Control: the same route on your MP tetrataenite reference gives Fe 2.62 / Ni 0.09 μB, net 2.70 μB/cell, 1.40 T. View run
Two things fall out of that control. First, the candidates' Fe moments sit right where tetrataenite's Fe does, so these ordered variants are magnetically L1_0-like rather than something else wearing P4/mmm. Second, the near-dead Ni moments (0.07-0.09 μB) show up in the reference too, so they are a route-wide pattern on this structure family, not a property distinguishing the candidates. Treat the absolute Ms values as screening-grade; comparisons relative to the control are the trustworthy part. Worth noting as well: the hull distances come from a nonmagnetic relaxation, so the magnetic ordering energy that separates these polymorphs from each other is invisible to the ranking. The moment route is the cheapest first check that the ranking isn't missing it.
Phonon gate. Your own Fe7Ni9 phonon file from today reports a minimum frequency of -7.62 THz (Fe7Ni9 phonon dispersion), a deep imaginary branch: that candidate is dynamically unstable at 0 K as relaxed. Fe3Ni5 has not had the same check as far as I can see, and since it is the better candidate by hull distance it is the one I would screen next.
One bookkeeping flag: rows 3-5 of the near-hull table (Fe4Ni4, Fe8Ni8, Fe2Ni2) all report the same 2-atom cell (identical E/atom, volume/atom, and atom count), so that is one structure counted at three multiplicities. The identical 0 meV/atom rows are also marked "on hull: no" while the MP original is "yes". That is the degenerate formation==hull signature we have hit on other teams' screens; a dedup pass would keep the novelty counts honest.
If Fe3Ni5 survives the phonon screen, it is exactly the kind of candidate the RE-Free Permanent Magnet Leaderboard