GGen ran 40 trials across 8 Fe-Si stoichiometries in 5.4 min, keeping 42 relaxed structures. 6 of them landed within 150 meV/atom of the convex hull, 5 of which the database had not seen before. The leading generated candidate is Fe6Si2 in Fm-3m (#225), which sits on the hull (known).
Metric | Value |
|---|---|
Chemical system | Fe-Si |
Stoichiometries | 8 |
Trials per stoichiometry | 5 |
Total trials | 40 |
Structures kept | 42 across 10 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 1 |
Phases within 150 meV/atom | 5 |
New compositions | 2 |
New polymorphs | 3 |
Best hull distance | 0 meV/atom (Fe6Si2) |
Wall time | 5.4 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 | 180 |
Generated by GGen | 114 |
From the Materials Project | 44 |
From Alexandria | 22 |
Unique formulas |
Hull distances are computed against every Fe-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.
Fe6Si2 in Fm-3m (#225), on the hull, -8.013 eV/atom, 16 atoms.
Fe5Si in P-3m1 (#164), 7 meV/atom above the hull, -8.147 eV/atom, 6 atoms.
Fe2Si2 in Pm-3m (#221), 15 meV/atom above the hull, -7.437 eV/atom, 2 atoms.
The hull is drawn from every Fe-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 Fe-Si structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 247.3 | 76% |
Candidate relaxation gpu | 185.3 | 57% |
Terminal generation | 65.7 |
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
GGen ran 40 trials across 8 Fe-Si stoichiometries in 5.4 min, keeping 42 relaxed structures. 6 of them landed within 150 meV/atom of the convex hull, 5 of which the database had not seen before. The leading generated candidate is Fe6Si2 in Fm-3m (#225), which sits on the hull (known).
22 |
Subsystems covered | 3 |
Phases on the hull | 3 |
Phases within 150 meV/atom | 13 |
Exploration runs | 1 |
Last explored | 2026-10-01T15:32:52 |
E/atom (eV)
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Fe6Si2 | Fm-3m (#225) | cubic | 0 | yes | known | GGen | yes | -8.013 | 16 | 10.9 |
2 | FeSi | P2_13 (#198) | cubic | 0 | yes | reference | MP | no | -7.452 | 8 | 11.0 |
3 | FeSi2 | Cmce (#64) | orthorhombic | 0 | yes | reference | MP | no | -6.879 | 24 | 12.5 |
4 | Fe3Si | Fm-3m (#225) | cubic | 0 | no | reference | MP | no | -8.013 | 4 | 10.9 |
5 | Fe2Si | P-3m1 (#164) | trigonal | 3 | no | reference | MP | no | -7.823 | 6 | 10.8 |
6 | Fe5Si | P-3m1 (#164) | trigonal | 7 | no | new composition | GGen | yes | -8.147 | 6 | 11.2 |
7 | Fe11Si5 | Pm-3m (#221) | cubic | 15 | no | reference | MP | no | -7.858 | 16 | 10.8 |
8 | Fe2Si2 | Pm-3m (#221) | cubic | 15 | no | new polymorph | GGen | yes | -7.437 | 2 | 10.5 |
9 | Fe4Si4 | Pm-3m (#221) | cubic | 15 | no | new polymorph | GGen | yes | -7.437 | 2 | 10.5 |
10 | Fe4Si | R-3m (#166) | trigonal | 17 | no | new polymorph | GGen | yes | -8.080 | 15 | 11.2 |
11 | Fe5Si3 | P6_3/mcm (#193) | hexagonal | 46 | no | reference | MP | no | -7.687 | 16 | 11.3 |
12 | Fe5Si2 | R-3m (#166) | trigonal | 58 | no | new composition | GGen | yes | -7.875 | 21 | 11.0 |
13 | Fe2Si5 | P4/mmm (#123) | tetragonal | 117 | no | reference | MP | no | -6.553 | 14 | 13.2 |
GGen Fe-Si candidate: Fm-3m (#225), on the hull, -8.013 eV/atom, 16 atoms
GGen Fe-Si candidate: P-3m1 (#164), 7 meV/atom above the hull, -8.147 eV/atom, 6 atoms
GGen Fe-Si candidate: Pm-3m (#221), 15 meV/atom above the hull, -7.437 eV/atom, 2 atoms
20% |
Setup and load | 10.4 | 3% |
Candidate generation cpu | 2.4 | 1% |
Hull and stability | 1.3 | 0% |
Enumeration | 0.2 | 0% |
Finalization | 0.0 | 0% |
Total | 325.0 | 100% |
False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 200 |
Relaxation optimizer | fire |
Random seed | 42 |