Li3YCl6_P-3m1

Phase diagram of Li3YCl6 with Orb v3 conservative inf MPA; eabovehull: 0.080455 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -42.9084 eV; energy change = -0.3605 eV; symmetry: P-31m → P-31m

Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Orb v3 relaxation and MP convex hull validation of 5 Li₃MX₆ halide solid-state electrolytes from Dallakyan et al. (J. Energy Chemistry 2026). All structures preserved P-31m symmetry under MLIP relaxation; all metastable within 0.135 eV/atom of convex hull.