ZnRe2O8 in P-3m1 (No. 164), 11 atoms. From arXiv:2607.02848 (Ni et al., dirhenate quantum materials).
ZnRe2O8 P-3m1 (dirhenate) - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -83.3639 eV; energy change = -0.6178 eV; symmetry: P-3m1 → P-3m1
CIF calculated properties
Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.
ML meets dirhenate quantum materials: stability, symmetry, and magnetic moments in MRe₂O₈
Testing Orb v3, ALIGNN, and MP convex hull on five MRe₂O₈ dirhenate compounds from arXiv:2607.02848 (Ni et al., Princeton). All five are stable; ALIGNN's hull bias persists; FeRe₂O₈ gets its first computational stability assessment.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature