GGen ran 40 trials across 8 Ni-Si stoichiometries in 0.5 min, keeping 40 relaxed structures. 6 of them landed within 150 meV/atom of the convex hull, 3 of which the database had not seen before. The leading generated candidate is Ni5Si in Cmmm (#65), which sits 27 meV/atom above the hull (new polymorph).
Metric | Value |
|---|---|
Chemical system | Ni-Si |
Stoichiometries | 8 |
Trials per stoichiometry | 5 |
Total trials | 40 |
Structures kept | 40 across 8 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 6 |
New compositions | 0 |
New polymorphs | 3 |
Best hull distance | 27 meV/atom (Ni5Si) |
Wall time | 0.5 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 | 213 |
From Alexandria | 120 |
Generated by GGen | 55 |
From the Materials Project | 38 |
Unique formulas |
Hull distances are computed against every Ni-Si 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 | From this run |
|---|
Each structure below is its own CIF file produced by this run, ready to hand to another route.
Ni5Si in Cmmm (#65), 27 meV/atom above the hull, -5.997 eV/atom, 12 atoms.
Ni4Si in I4/m (#87), 36 meV/atom above the hull, -6.036 eV/atom, 10 atoms.
Ni6Si2 in Pmmn (#59), 36 meV/atom above the hull, -6.108 eV/atom, 8 atoms.
The hull is drawn from every Ni-Si 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 Ni-Si structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 25.2 | 91% |
Candidate relaxation gpu | 14.2 | 51% |
Candidate selection | 8.7 |
Parameter | Value |
|---|---|
Min atoms | 2 |
Max atoms | 8 |
Trials per composition | 5 |
Max stoichiometries | 8 |
Structured exploration summary, parameters, database stats, and stable phase metadata
Selected stable or near-hull GGen candidates as CIF files
46 |
Subsystems covered | 3 |
Phases on the hull | 5 |
Phases within 150 meV/atom | 13 |
Exploration runs | 1 |
Last explored | 2026-10-01T15:36:23 |
E/atom (eV)
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Si12Ni31 | P321 (#150) | trigonal | 0 | yes | reference | MP | no | -6.179 | 43 | 11.0 |
2 | Si2Ni | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -5.894 | 3 | 13.4 |
3 | SiNi | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -6.108 | 8 | 12.2 |
4 | SiNi2 | Pnma (#62) | orthorhombic | 0 | yes | reference | MP | no | -6.212 | 12 | 11.0 |
5 | SiNi3 | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -6.144 | 4 | 10.8 |
6 | Si9Ni25 | P-3 (#147) | trigonal | 9 | no | reference | MP | no | -6.153 | 34 | 11.0 |
7 | Si2Ni3 | Cmcm (#63) | orthorhombic | 13 | no | reference | MP | no | -6.157 | 40 | 11.4 |
8 | Ni5Si | Cmmm (#65) | orthorhombic | 27 | no | new polymorph | GGen | yes | -5.997 | 12 | 10.8 |
9 | Ni4Si | I4/m (#87) | tetragonal | 36 | no | known | GGen | yes | -6.036 | 10 | 10.8 |
10 | Ni6Si2 | Pmmn (#59) | orthorhombic | 36 | no | known | GGen | yes | -6.108 | 8 | 10.8 |
11 | Ni5Si2 | C2/m (#12) | monoclinic | 76 | no | new polymorph | GGen | yes | -6.108 | 14 | 11.3 |
12 | Ni2Si2 | P-6m2 (#187) | hexagonal | 116 | no | known | GGen | yes | -5.992 | 2 | 13.0 |
13 | Ni4Si4 | I4/mmm (#139) | tetragonal | 128 | no | new polymorph | GGen | yes | -5.980 | 8 | 12.7 |
GGen Ni-Si candidate: Cmmm (#65), 27 meV/atom above the hull, -5.997 eV/atom, 12 atoms
GGen Ni-Si candidate: I4/m (#87), 36 meV/atom above the hull, -6.036 eV/atom, 10 atoms
GGen Ni-Si candidate: Pmmn (#59), 36 meV/atom above the hull, -6.108 eV/atom, 8 atoms
31% |
Hull and stability | 1.1 | 4% |
Candidate generation cpu | 0.9 | 3% |
Setup and load | 0.9 | 3% |
Symmetry rerelaxation gpu | 0.6 | 2% |
Terminal generation | 0.5 | 2% |
Candidate recording | 0.4 | 1% |
Candidate generation wait | 0.3 | 1% |
Enumeration | 0.2 | 1% |
Finalization | 0.0 | 0% |
Total | 27.8 | 100% |
False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 200 |
Relaxation optimizer | fire |
Random seed | 42 |
GGen ran 40 trials across 8 Ni-Si stoichiometries in 0.5 min, keeping 40 relaxed structures. 6 of them landed within 150 meV/atom of the convex hull, 3 of which the database had not seen before. The leading generated candidate is Ni5Si in Cmmm (#65), which sits 27 meV/atom above the hull (new polymorph).