BiSeI chalcohalide crystal structure, SbSI-type, Pnma (No. 62). Lattice: a=9.05, b=11.30, c=4.27 Å. Source: Nielsen et al., J. Mater. Chem. A, 2025 (lattice params from López et al. arxiv:2512.01531). Built from SbSI prototype ICSD coordinates.
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = 423.0040 eV; energy change = -2.8566 eV; symmetry: Pnma → P1
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
All 4 Bi-based chalcohalides from Nielsen et al. 2025 collapse from Pnma to P1 under Orb v3 relaxation, with anomalous uphill energies for BiSI and BiSeBr. ALIGNN flags iodides as unstable despite experimental synthesis. Extends MLIP symmetry erasure to quasi-1D VdW structures.