Phase diagram of CeIn2Ni9 with Orb v3 conservative inf MPA; e_above_hull: 0.165301 eV/atom; predicted_stable: False
CeIn₂Ni₉ CaCu₅-derivative (P6/mmm)
CeIn₂Ni₉ CaCu₅-derivative structure (P6/mmm, No. 191, 12 atoms) built from hexagonal CaCu₅ derivative. 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
Testing five topological misclassified compounds from Nop et al. (npj Computational Materials 2025) through Orb v3 relaxation and MP convex hull. 3/5 collapsed or degraded, revealing overlap between topology misclassification and structural failure.
Created by route
Calculate energy above the convex hull