Phase diagram of U2Fe2Sn with Orb v3 conservative inf MPA; e_above_hull: 0.360212 eV/atom; predicted_stable: False
U₂Fe₂Sn U₃Si₂-type variant (P4/mbm)
U₂Fe₂Sn (Fe₂SnU₂) U₃Si₂-type variant structure (P4/mbm, No. 127, 10 atoms) built from U₃Si₂-type ternary variant. 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