Rock-salt ordered double perovskite Ca2NbFeO6, Fm-3m (225), a=8.0 Å, built with ASE for Wang et al. 2025 PV screening analysis
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -296.7826 eV; energy change = -0.0830 eV; symmetry: Fm-3m → Fm-3m
Phase diagram of Ca2NbFeO6 with Orb v3 conservative inf MPA; eabovehull: 0.108083 eV/atom; predicted_stable: False
Comprehensive compilation of 4,324 rare-earth-free permanent magnet candidate compounds from all CIF files on the Ouro platform, joined with all existing non-ALIGNN route calculation results. Properties sourced from: Calculate magnetic anisotropy energy (DFT MAE), Calculate energy above the convex hull, Predict Curie temperature, Calculate phonon dispersion, Relax a crystal structure, Magnetic moments (DFT), Ground-state SCF, Band gap, and Band structure routes. ALIGNN predictions are excluded per requirement. File reference columns link to both unrelaxed and relaxed CIF versions. Action reference columns link to the specific route execution that produced each property value. Properties are sparse — only existing calculations are included, no new calculations were run.
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
Cross-validating four lead-free double perovskite photovoltaic candidates from Wang et al. (Molecules 2025) using ALIGNN, convex hull, and Orb v3 routes on Ouro