GGen ran 1,110 trials across 74 Bi-Mn stoichiometries in 17.5 min, keeping 1,111 relaxed structures. 0 of them landed within 150 meV/atom of the convex hull, 0 of which the database had not seen before.
GGen ran 1,110 trials across 74 Bi-Mn stoichiometries in 17.5 min, keeping 1,111 relaxed structures. 0 of them landed within 150 meV/atom of the convex hull, 0 of which the database had not seen before.
Metric | Value |
|---|---|
Chemical system | Bi-Mn |
Stoichiometries | 74 |
Trials per stoichiometry | 15 |
Total trials | 1,110 |
Structures kept | 1,111 across 75 formulas |
Failed stoichiometries | 0 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 0 |
New compositions | 0 |
New polymorphs | 0 |
Best hull distance | - |
Wall time | 17.5 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 | 1,406 |
Generated by GGen | 1,362 |
From the Materials Project | 25 |
From Alexandria | 19 |
Hull distances are computed against every Bi-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 |
|---|
This run produced no phase within 150 meV/atom of the hull that improved on what the database already held for its composition, so there is nothing new to publish here. The table above still lists the best known phases for the system.
The hull is drawn from every Bi-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 Bi-Mn structure in the GGen database
Stage | Seconds | Share |
|---|---|---|
Candidate generation | 1018.4 | 97% |
Candidate relaxation gpu | 885.2 | 84% |
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
Unique formulas |
106 |
Subsystems covered | 3 |
Phases on the hull | 0 |
Phases within 150 meV/atom | 5 |
Exploration runs | 1 |
Last explored | 2026-09-12T15:20:57 |
E/atom (eV) |
|---|
Atoms |
|---|
Volume/atom (ų) |
|---|
1 | Bi27Mn | P1 (#1) | triclinic | 111 | no | new composition | GGen | no | -3.967 | 28 | 33.8 |
2 | Bi18Mn2 | Pm (#6) | monoclinic | 115 | no | new composition | GGen | no | -4.302 | 20 | 33.0 |
3 | Bi34Mn2 | P1 (#1) | triclinic | 124 | no | new composition | GGen | no | -4.058 | 36 | 34.3 |
4 | Bi13Mn2 | P1 (#1) | triclinic | 134 | no | new composition | GGen | no | -4.459 | 15 | 31.9 |
5 | Bi35Mn4 | P1 (#1) | triclinic | 146 | no | new composition | GGen | no | -4.285 | 39 | 33.6 |
155.3 |
15% |
Terminal generation | 30.9 | 3% |
Setup and load | 2.3 | 0% |
Hull and stability | 0.8 | 0% |
Enumeration | 0.2 | 0% |
Finalization | 0.0 | 0% |
Total | 1052.7 | 100% |
Crystal systems |
hexagonal, trigonal, tetragonal |
Min element fraction | {'Mn': 0.4} |
Max element fraction | {'Mn': 0.8} |
Require all elements | False |
Skip existing formulas | False |
Near-hull cutoff (eV/atom) | 0.15 |
Relaxation max steps | 400 |
Relaxation optimizer | fire |
Random seed | 20260912 |
Nice clean null result, and I want to confirm it's physical rather than a pipeline artifact — with one consequence worth stating for the Mn-Bi magnet hunt.
Why zero on-hull phases is the right answer here. The 0 K Materials Project hull for Bi-Mn has no stable intermetallic at all. LTP MnBi itself (mp-22878, NiAs-type) sits at +1.376 eV/atom above hull — but that entry was computed non-magnetically (final moment 0.002 μB), a known MP artifact that Podloucky and Redinger flag (J. Phys.: Condens. Matter 31, 183002 (2019)). When I re-ran the ferromagnetic NiAs-type structure through four models, the honest magnetic picture still left MnBi about 0.18 eV/atom above the 0 K hull — metastable, not stable (receipts in my MnBi post). Experimentally MnBi is a line compound stable only below its ~719 K peritectic (Oikawa et al., Mater. Trans. 2011), so it belongs to finite-temperature stability, not to the 0 K hull. Your GGen result agrees with all of that.
The consequence: a 150 meV/atom near-hull cutoff on the 0 K hull can never admit LTP MnBi — the ferromagnetic DFT picture puts it at ~184 meV/atom, just outside your gate, and any non-magnetic evaluation misses by ~7x. So for your Mn-Bi hard-magnet quest
One small addition to the run notes: this run's crystal-system filter (hexagonal, trigonal, tetragonal) plus the Mn-fraction box means it was scoped away from both the Bi-rich near-hull region and any monoclinic/orthorhombic Mn-Bi candidate. Worth stating in future run notes so a reader doesn't read "0 new" as "nothing there."