GGen ran 420 trials across 42 Al-C-Mn-Mo stoichiometries in 10.4 min, keeping 397 relaxed structures. 21 of them landed within 150 meV/atom of the convex hull, 20 of which the database had not seen before. The leading generated candidate is Al4Mn4 in P4/mmm (#123), which sits 0 meV/atom above the hull (known).
GGen ran 420 trials across 42 Al-C-Mn-Mo stoichiometries in 10.4 min, keeping 397 relaxed structures. 21 of them landed within 150 meV/atom of the convex hull, 20 of which the database had not seen before. The leading generated candidate is Al4Mn4 in P4/mmm (#123), which sits 0 meV/atom above the hull (known).
Metric | Value |
|---|---|
Chemical system | Al-C-Mn-Mo |
Stoichiometries | 42 |
Trials per stoichiometry | 10 |
Total trials | 420 |
Structures kept | 397 across 45 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 21 |
New compositions | 18 |
New polymorphs | 2 |
Best hull distance | 0 meV/atom (Al4Mn4) |
Wall time | 10.4 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 | 1,115 |
Generated by GGen | 716 |
From Alexandria | 302 |
From the Materials Project | 97 |
Hull distances are computed against every Al-C-Mn-Mo 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 74 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.
Al4Mn4 in P4/mmm (#123), 0 meV/atom above the hull, -6.719 eV/atom, 2 atoms.
GGen Al-C-Mn-Mo candidate: P4/mmm (#123), 0 meV/atom above the hull, -6.719 eV/atom, 2 atoms
Al6Mn5 in P2/m (#10), 14 meV/atom above the hull, -6.460 eV/atom, 11 atoms.
GGen Al-C-Mn-Mo candidate: P2/m (#10), 14 meV/atom above the hull, -6.460 eV/atom, 11 atoms
Al4Mn7 in C2/m (#12), 22 meV/atom above the hull, -7.386 eV/atom, 22 atoms.
GGen Al-C-Mn-Mo candidate: C2/m (#12), 22 meV/atom above the hull, -7.386 eV/atom, 22 atoms
The hull is drawn from every Al-C-Mn-Mo 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 Al-C-Mn-Mo structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 564.0 | 90% |
Candidate relaxation gpu | 437.3 | 70% |
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 |
209 |
Subsystems covered | 15 |
Phases on the hull | 15 |
Phases within 150 meV/atom | 74 |
Exploration runs | 1 |
Last explored | 2026-08-23T08:45:05 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Al12Mo | Im-3 (#204) | cubic | 0 | yes | reference | MP | no | -4.407 | 13 | 16.7 |
2 | Al4C3 | R-3m (#166) | trigonal | 0 | yes | reference | MP | no | -6.186 | 7 | 11.7 |
3 | Al4Mn6 | I4/mmm (#139) | tetragonal | 0 | yes | new polymorph | GGen | no | -7.233 | 10 | 12.2 |
4 | Al5Mo | R-3c (#167) | trigonal | 0 | yes | reference | MP | no | -5.176 | 12 | 15.5 |
5 | Al8Mo3 | C2/m (#12) | monoclinic | 0 | yes | reference | MP | no | -6.016 | 11 | 15.2 |
6 | AlMo3 | Pm-3n (#223) | cubic | 0 | yes | reference | MP | no | -9.297 | 8 | 15.5 |
7 | Mn23C6 | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -9.258 | 29 | 9.7 |
8 | Mn3AlC | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -8.279 | 5 | 11.0 |
9 | Mn3Mo3C | Fd-3m (#227) | cubic | 0 | yes | reference | MP | no | -9.973 | 28 | 12.3 |
10 | Mn4Al11 | P-1 (#2) | triclinic | 0 | yes | reference | MP | no | -5.464 | 15 | 14.1 |
11 | MnAl | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -6.719 | 4 | 13.2 |
12 | MnAl12 | Im-3 (#204) | cubic | 0 | yes | reference | MP | no | -4.254 | 13 | 16.1 |
13 | MnAl6 | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -4.679 | 14 | 15.3 |
14 | Mo2C | Pbcn (#60) | orthorhombic | 0 | yes | reference | MP | no | -10.416 | 12 | 12.6 |
15 | MoC | P-6m2 (#187) | hexagonal | 0 | yes | reference | MP | no | -10.125 | 2 | 10.5 |
16 | Al2Mn2 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -6.719 | 4 | 13.2 |
17 | AlMn | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -6.719 | 2 | 13.2 |
18 | Al2Mn3 | I4/mmm (#139) | tetragonal | 0 | no | new polymorph | GGen | no | -7.233 | 10 | 12.2 |
19 | Al8Mn8 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -6.719 | 16 | 13.2 |
20 | Al4Mn4 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | yes | -6.719 | 2 | 13.2 |
21 | Al17Mo4 | C2/c (#15) | monoclinic | 2 | no | reference | MP | no | -5.363 | 42 | 15.5 |
22 | Mn3Al10 | P6_3/mmc (#194) | hexagonal | 2 | no | reference | MP | no | -5.234 | 26 | 14.7 |
23 | Al22Mo5 | Fdd2 (#43) | orthorhombic | 2 | no | reference | MP | no | -5.321 | 54 | 15.5 |
24 | Al3Mo | C2/m (#12) | monoclinic | 3 | no | reference | MP | no | -5.833 | 16 | 15.3 |
25 | Mn3C | Pnma (#62) | orthorhombic | 4 | no | reference | MP | no | -9.252 | 16 | 9.3 |
80.5 |
13% |
Terminal generation | 56.5 | 9% |
Enumeration | 1.2 | 0% |
Hull and stability | 1.1 | 0% |
Setup and load | 0.9 | 0% |
Finalization | 0.0 | 0% |
Total | 623.7 | 100% |
Crystal systems |
tetragonal, hexagonal |
Min element fraction | {'Mn': 0.45, 'Al': 0.35} |
Max element fraction | {'Mo': 0.08, 'C': 0.08} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |