GGen ran 1,230 trials across 82 Al-Mn stoichiometries in 22.0 min, keeping 1,219 relaxed structures. 67 of them landed within 150 meV/atom of the convex hull, 65 of which the database had not seen before. The leading generated candidate is AlMn2 in I4/mmm (#139), which sits on the hull (new polymorph).
GGen ran 1,230 trials across 82 Al-Mn stoichiometries in 22.0 min, keeping 1,219 relaxed structures. 67 of them landed within 150 meV/atom of the convex hull, 65 of which the database had not seen before. The leading generated candidate is AlMn2 in I4/mmm (#139), which sits on the hull (new polymorph).
Metric | Value |
|---|---|
Chemical system | Al-Mn |
Stoichiometries | 82 |
Trials per stoichiometry | 15 |
Total trials | 1,230 |
Structures kept | 1,219 across 84 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 1 |
Phases within 150 meV/atom | 66 |
New compositions | 47 |
New polymorphs | 18 |
Best hull distance | 0 meV/atom (AlMn2) |
Wall time | 22.0 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 | 1,737 |
Generated by GGen | 1,670 |
From Alexandria | 43 |
From the Materials Project | 24 |
Hull distances are computed against every Al-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 91 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.
AlMn2 in I4/mmm (#139), on the hull, -7.604 eV/atom, 6 atoms.
GGen Al-Mn candidate: I4/mmm (#139), on the hull, -7.604 eV/atom, 6 atoms
Al4Mn8 in I4/mmm (#139), 0 meV/atom above the hull, -7.604 eV/atom, 6 atoms.
GGen Al-Mn candidate: I4/mmm (#139), 0 meV/atom above the hull, -7.604 eV/atom, 6 atoms
Al4Mn4 in P4/mmm (#123), 0 meV/atom above the hull, -6.719 eV/atom, 2 atoms.
GGen Al-Mn candidate: P4/mmm (#123), 0 meV/atom above the hull, -6.719 eV/atom, 2 atoms
The hull is drawn from every Al-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-Mn structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1219.3 | 92% |
Candidate relaxation gpu | 995.9 | 75% |
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 |
109 |
Subsystems covered | 3 |
Phases on the hull | 5 |
Phases within 150 meV/atom | 91 |
Exploration runs | 1 |
Last explored | 2026-09-13T12:29:31 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | AlMn2 | I4/mmm (#139) | tetragonal | 0 | yes | new polymorph | GGen | yes | -7.604 | 6 | 11.7 |
2 | Mn4Al11 | P-1 (#2) | triclinic | 0 | yes | reference | MP | no | -5.464 | 15 | 14.1 |
3 | MnAl | P4/mmm (#123) | tetragonal | 0 | yes | reference | MP | no | -6.719 | 4 | 13.2 |
4 | MnAl12 | Im-3 (#204) | cubic | 0 | yes | reference | MP | no | -4.254 | 13 | 16.1 |
5 | MnAl6 | Cmcm (#63) | orthorhombic | 0 | yes | reference | MP | no | -4.679 | 14 | 15.3 |
6 | Al2Mn2 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -6.719 | 4 | 13.2 |
7 | Al4Mn8 | I4/mmm (#139) | tetragonal | 0 | no | new polymorph | GGen | yes | -7.604 | 6 | 11.7 |
8 | Al4Mn4 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | yes | -6.719 | 2 | 13.2 |
9 | AlMn | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | no | -6.719 | 2 | 13.2 |
10 | Al8Mn8 | P4/mmm (#123) | tetragonal | 0 | no | known | GGen | yes | -6.719 | 2 | 13.2 |
11 | Mn3Al10 | P6_3/mmc (#194) | hexagonal | 2 | no | reference | MP | no | -5.234 | 26 | 14.7 |
12 | Mn4Al19 | Pm-3 (#200) | cubic | 7 | no | reference | MP | no | -4.869 | 138 | 14.9 |
13 | Al6Mn5 | P2/m (#10) | monoclinic | 14 | no | new composition | GGen | no | -6.460 | 11 | 13.8 |
14 | Al4Mn6 | I4/mmm (#139) | tetragonal | 18 | no | new polymorph | GGen | no | -7.233 | 10 | 12.2 |
15 | Al2Mn3 | I4/mmm (#139) | tetragonal | 18 | no | new polymorph | GGen | no | -7.233 | 10 | 12.2 |
16 | Al5Mn4 | P2/m (#10) | monoclinic | 19 | no | new composition | GGen | yes | -6.401 | 9 | 13.9 |
17 | Mn2Al3 | P4_132 (#213) | cubic | 21 | no | reference | MP | no | -6.160 | 20 | 13.0 |
18 | Al4Mn3 | Cmmm (#65) | orthorhombic | 22 | no | new polymorph | GGen | yes | -6.313 | 14 | 14.1 |
19 | Al4Mn14 | C2/m (#12) | monoclinic | 23 | no | new composition | GGen | yes | -8.101 | 18 | 11.6 |
20 | Al8Mn6 | P4/mbm (#127) | tetragonal | 32 | no | new polymorph | GGen | yes | -6.303 | 14 | 14.3 |
21 | Al10Mn9 | P4/m (#83) | tetragonal | 34 | no | new composition | GGen | yes | -6.543 | 19 | 13.4 |
22 | Al7Mn5 | P2/m (#10) | monoclinic | 35 | no | new composition | GGen | yes | -6.236 | 12 | 13.6 |
23 | Al9Mn11 | P4/m (#83) | tetragonal | 36 | no | new composition | GGen | yes | -6.949 | 20 | 13.1 |
24 | Al9Mn8 | P4/mmm (#123) | tetragonal | 37 | no | new composition | GGen | yes | -6.523 | 17 | 13.4 |
25 | Al12Mn8 | P4/m (#83) | tetragonal | 37 | no | new polymorph | GGen | yes | -6.144 | 10 | 13.6 |
148.8 |
11% |
Setup and load | 62.6 | 5% |
Terminal generation | 38.8 | 3% |
Hull and stability | 1.3 | 0% |
Enumeration | 0.4 | 0% |
Finalization | 0.0 | 0% |
Total | 1322.3 | 100% |
Crystal systems |
tetragonal |
Min element fraction | {'Mn': 0.4} |
Max element fraction | {'Mn': 0.85, 'Al': 0.6} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Random seed | 20260913 |