Phase diagram of FeB4 with Orb v3 conservative inf MPA; e_above_hull: 0.316306 eV/atom; predicted_stable: False
Created by route
Calculate energy above the convex hull
FeBâ‚„ ThBâ‚„-type (Pnnm)
FeBâ‚„ (Bâ‚„Fe) ThBâ‚„-type structure (Pnnm, No. 58, 10 atoms) built from ThBâ‚„ prototype. Source: Nop, Mundy, Smith & Paudyal, npj Comput. Mater. (2025). Kolmogorov et al. PRL 2010 prediction.
When ML gets topology wrong and structure wrong: testing Nop et al.'s misclassified quantum materials through Orb v3
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.