FeB₄ ThB₄-type (Pnnm) - relaxed

FeB₄ (B₄Fe) ThB₄-type structure (Pnnm, No. 58, 10 atoms) built from ThB₄ prototype. Source: Nop, Mundy, Smith & Paudyal, npj Comput. Mater. (2025). Kolmogorov et al. PRL 2010 prediction.

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.

CORRECTION (2026-08-29): the FeB₄ entry rests on a corrupt input CIF (four B–B pairs at 0.181 Å); its "partial degradation" and -566 eV claims are retracted as input artifacts, and the valid-input failure count is 2/4, not 3/5 — see pinned correction comment. Testing five topological misclassified compounds from Nop et al. (npj Computational Materials 2025) through Orb v3 relaxation and MP convex hull.