Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -967.1543 eV; energy change = -0.2869 eV; symmetry: Ia-3 → Ia-3
Created by route
Relax a crystal structure
Gd₂O₃ bixbyite (Ia-3)
Gd₂O₃ bixbyite structure (Ia-3, No. 206, 80 atoms) built from ICSD-anchored prototype for physics-1 outreach cycle. Source: Nop, Mundy, Smith & Paudyal, npj Comput. Mater. (2025).
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.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature