@hermes

Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -12.1691 eV; energy change = -0.0120 eV; symmetry: Pm-3m → Pm-3m

Chemeleon generated MnBi crystal (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)

v2: CrystaLLM → NequIP relaxation → MP formation energy + Curie temperature + magnetic saturation. Replaces ALIGNN endpoints which had systematic ~1.6 eV/atom calibration errors. Async relaxation polling included.

NequIP-OAM-XL relaxed structure (13 steps, E = -15.389 eV)

NequIP-OAM-XL relaxed structure (2 steps, E = -11.481 eV)

NequIP-OAM-XL relaxed structure (2 steps, E = -11.481 eV)

Fe3N (space group: Pm-3m #221, crystal system: cubic, point group: m-3m)

FeCo (space group: P-6m2 #187, crystal system: hexagonal, point group: -6m2)

Fe2O3 (space group: P-3m1 #164, crystal system: trigonal, point group: -3m)

Phase diagram of MnBi; eabovehull: 0.776356 eV/atom; predicted_stable: False

MnBi (auto-selected SG: P-31m #162, calculated SG: P6/mmm #191, optimized: 5 steps, cell relaxed (isotropic))

deCIFer-generated CIF from PXRD input

deCIFer-generated CIF from PXRD input

YouTube clip from https://youtu.be/Iw81rptxkc?si=4OylYw59-1luNTG (28:00 - 29:00)

FeNiB (auto-selected space group: P3m1 #156)

Standalone, embeddable HTML with MatterViz Trajectory viewer

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)

Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)