Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -35.9209 eV; energy change = -0.0312 eV; symmetry: Cmmm → Cmmm
Created by route
Relax a crystal structure
Al(FeB)2 (Cmmm) 1
Crystal structure CIF fetched from Materials Project for mp-3805
RE-free permanent magnet candidates
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.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature