Fe2VAl_L21_cif - relaxed

Fe2VAl L21 full-Heusler (Fm-3m), a=5.765 Å. Parent compound from Parzer et al. 2025.

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.

25 route executions on 5 Fe2VAl-family L21 Heuslers. Orb v3 preserves Fm-3m (contrast: Ru2TiSi P1 collapse). ALIGNN formation energy bias vanishes for 3d compounds. TBmBJ gaps correctly near-zero.