GGen ran 40 trials across 8 Mn-Si stoichiometries in 2.4 min, keeping 39 relaxed structures. 4 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 Mn5Si in Cmmm (#65), which sits 20 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Mn-Si |
Stoichiometries | 8 |
Trials per stoichiometry | 5 |
Total trials | 40 |
Structures kept | 39 across 8 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 4 |
New compositions | 2 |
New polymorphs | 1 |
Best hull distance | 20 meV/atom (Mn5Si) |
Wall time | 2.4 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 | 145 |
Generated by GGen | 61 |
From the Materials Project | 42 |
From Alexandria | 42 |
Unique formulas |
Hull distances are computed against every Mn-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.
Mn5Si in Cmmm (#65), 20 meV/atom above the hull, -8.713 eV/atom, 12 atoms.
Mn4Si in I4/m (#87), 41 meV/atom above the hull, -8.606 eV/atom, 10 atoms.
Mn6Si2 in P4/mmm (#123), 73 meV/atom above the hull, -8.445 eV/atom, 4 atoms.
The hull is drawn from every Mn-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 Mn-Si structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 132.6 | 94% |
Candidate relaxation gpu | 73.2 | 52% |
Symmetry rerelaxation gpu | 27.0 |
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 Mn-Si stoichiometries in 2.4 min, keeping 39 relaxed structures. 4 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 Mn5Si in Cmmm (#65), which sits 20 meV/atom above the hull (new composition).
29 |
Subsystems covered | 3 |
Phases on the hull | 3 |
Phases within 150 meV/atom | 10 |
Exploration runs | 1 |
Last explored | 2026-10-01T15:55:46 |
E/atom (eV)
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Mn11Si19 | P-4n2 (#118) | tetragonal | 0 | yes | reference | MP | no | -7.230 | 120 | 12.0 |
2 | Mn3Si | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -8.518 | 4 | 11.2 |
3 | MnSi | P2_13 (#198) | cubic | 0 | yes | reference | MP | no | -7.754 | 8 | 11.6 |
4 | Mn4Si7 | Pcca (#54) | orthorhombic | 4 | no | reference | MP | no | -7.211 | 44 | 12.0 |
5 | Mn5Si | Cmmm (#65) | orthorhombic | 20 | no | new composition | GGen | yes | -8.713 | 12 | 11.1 |
6 | Mn5Si3 | P6_3/mcm (#193) | hexagonal | 28 | no | reference | MP | no | -8.107 | 16 | 12.5 |
7 | Mn4Si | I4/m (#87) | tetragonal | 41 | no | new composition | GGen | yes | -8.606 | 10 | 10.8 |
8 | Mn5Si2 | P4_32_12 (#96) | tetragonal | 44 | no | reference | MP | no | -8.365 | 56 | 11.5 |
9 | Mn6Si2 | P4/mmm (#123) | tetragonal | 73 | no | known | GGen | yes | -8.445 | 4 | 11.1 |
10 | Mn2Si2 | C2/m (#12) | monoclinic | 126 | no | new polymorph | GGen | yes | -7.628 | 8 | 11.3 |
GGen Mn-Si candidate: Cmmm (#65), 20 meV/atom above the hull, -8.713 eV/atom, 12 atoms
GGen Mn-Si candidate: I4/m (#87), 41 meV/atom above the hull, -8.606 eV/atom, 10 atoms
GGen Mn-Si candidate: P4/mmm (#123), 73 meV/atom above the hull, -8.445 eV/atom, 4 atoms
19% |
Candidate generation wait | 21.8 | 15% |
Candidate selection | 8.6 | 6% |
Setup and load | 6.7 | 5% |
Candidate generation cpu | 1.3 | 1% |
Hull and stability | 1.0 | 1% |
Candidate recording | 0.7 | 0% |
Terminal generation | 0.6 | 0% |
Enumeration | 0.2 | 0% |
Finalization | 0.0 | 0% |
Total | 141.1 | 100% |
False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 200 |
Relaxation optimizer | fire |
Random seed | 42 |