GGen ran 1,500 trials across 100 Al-C-Mn stoichiometries in 33.5 min, keeping 1,363 relaxed structures. 36 of them landed within 150 meV/atom of the convex hull, 36 of which the database had not seen before. The leading generated candidate is Al5CMn6 in Cm (#8), which sits 49 meV/atom above the hull (new composition).
GGen ran 1,500 trials across 100 Al-C-Mn stoichiometries in 33.5 min, keeping 1,363 relaxed structures. 36 of them landed within 150 meV/atom of the convex hull, 36 of which the database had not seen before. The leading generated candidate is Al5CMn6 in Cm (#8), which sits 49 meV/atom above the hull (new composition).
Metric | Value |
|---|---|
Chemical system | Al-C-Mn |
Stoichiometries | 100 |
Trials per stoichiometry | 15 |
Total trials | 1,500 |
Structures kept | 1,363 across 103 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 36 |
New compositions | 36 |
New polymorphs | 0 |
Best hull distance | 49 meV/atom (Al5CMn6) |
Wall time | 33.5 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 | 3,983 |
Generated by GGen | 3,742 |
From Alexandria | 177 |
From the Materials Project | 64 |
Hull distances are computed against every Al-C-Mn 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 164 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.
Al5CMn6 in Cm (#8), 49 meV/atom above the hull, -7.099 eV/atom, 24 atoms.
GGen Al-C-Mn candidate: Cm (#8), 49 meV/atom above the hull, -7.099 eV/atom, 24 atoms
Al7C2Mn9 in P4/mmm (#123), 62 meV/atom above the hull, -7.229 eV/atom, 18 atoms.
GGen Al-C-Mn candidate: P4/mmm (#123), 62 meV/atom above the hull, -7.229 eV/atom, 18 atoms
AlCMn9 in Amm2 (#38), 65 meV/atom above the hull, -8.702 eV/atom, 22 atoms.
GGen Al-C-Mn candidate: Amm2 (#38), 65 meV/atom above the hull, -8.702 eV/atom, 22 atoms
The hull is drawn from every Al-C-Mn 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 structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1958.3 | 98% |
Candidate relaxation gpu | 1783.4 | 89% |
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 |
276 |
Subsystems covered | 7 |
Phases on the hull | 8 |
Phases within 150 meV/atom | 164 |
Exploration runs | 3 |
Last explored | 2026-09-07T15:56:35 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Al4C3 | R-3m (#166) | trigonal | 0 | yes | reference | MP | no | -6.186 | 7 | 11.7 |
2 | Al4Mn6 | I4/mmm (#139) | tetragonal | 0 | yes | new polymorph | GGen | no | -7.233 | 10 | 12.2 |
3 | Mn23C6 | Fm-3m (#225) | cubic | 0 | yes | reference | MP | no | -9.258 | 29 | 9.7 |
4 | Mn3AlC | Pm-3m (#221) | cubic | 0 | yes | reference | MP | no | -8.279 | 5 | 11.0 |
5 | Mn4Al11 | P-1 (#2) | triclinic | 0 | yes | reference | MP | no | -5.464 | 15 | 14.1 |
6 | MnAl | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -6.719 | 4 | 13.2 |
7 | MnAl12 | Im-3 (#204) | cubic | 0 | yes | reference | MP | no | -4.254 | 13 | 16.1 |
8 | MnAl6 | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -4.679 | 14 | 15.3 |
9 | Al2Mn2 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -6.719 | 4 | 13.2 |
10 | AlMn | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -6.719 | 2 | 13.2 |
11 | Al2Mn3 | I4/mmm (#139) | tetragonal | 0 | no | new polymorph | GGen | no | -7.233 | 10 | 12.2 |
12 | Al8Mn8 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -6.719 | 16 | 13.2 |
13 | Al4Mn4 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -6.719 | 2 | 13.2 |
14 | Mn3Al10 | P6_3/mmc (#194) | hexagonal | 2 | no | reference | MP | no | -5.234 | 26 | 14.7 |
15 | Mn3C | Pnma (#62) | orthorhombic | 4 | no | reference | MP | no | -9.252 | 16 | 9.3 |
16 | Mn4Al19 | Pm-3 (#200) | cubic | 7 | no | reference | MP | no | -4.869 | 138 | 14.9 |
17 | Mn7C3 | Pnma (#62) | orthorhombic | 8 | no | reference | MP | no | -9.245 | 40 | 8.9 |
18 | Mn5C2 | C2/c (#15) | monoclinic | 11 | no | reference | MP | no | -9.243 | 14 | 9.2 |
19 | Al6Mn5 | P2/m (#10) | monoclinic | 14 | no | new composition | GGen | no | -6.460 | 11 | 13.8 |
20 | Mn2Al3 | P4_132 (#213) | cubic | 21 | no | reference | MP | no | -6.160 | 20 | 13.0 |
21 | Al3CMn5 | Pmmm (#47) | orthorhombic | 22 | no | new composition | GGen | no | -7.564 | 9 | 12.0 |
22 | Al4Mn7 | C2/m (#12) | monoclinic | 22 | no | new composition | GGen | no | -7.386 | 22 | 11.9 |
23 | Al4CMn6 | P4/m (#83) | tetragonal | 26 | no | new composition | GGen | no | -7.402 | 11 | 12.2 |
24 | Al7Mn9 | Cmmm (#65) | orthorhombic | 34 | no | new composition | GGen | no | -7.006 | 32 | 13.0 |
25 | Al4CMn5 | C2/m (#12) | monoclinic | 36 | no | new composition | GGen | no | -7.198 | 20 | 12.2 |
308.0 |
15% |
Terminal generation | 44.1 | 2% |
Setup and load | 3.9 | 0% |
Hull and stability | 1.1 | 0% |
Enumeration | 0.5 | 0% |
Finalization | 0.0 | 0% |
Total | 2007.9 | 100% |
Crystal systems |
tetragonal |
Min element fraction | {'C': 0.02} |
Max element fraction | {'C': 0.12} |
Require all elements | True |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Random seed | 20260904 |