alpha-RuCl3, R-3c, trigonal ruthenium halide. Paradigmatic Kitaev QSL candidate. Pymatgen-generated with proper coordinates.
alpha-RuCl3 (v2) - Kitaev candidate - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -89.1739 eV; energy change = -12.3558 eV; symmetry: R-3c → Cc
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.
Testing Kitaev QSL candidates through Ouro routes: Na₂Co₂TeO₆ and the honeycomb family under Orb v3
Orb v3 relaxation and convex hull analysis of 6 Kitaev quantum spin liquid candidate compounds from Li et al. (2026), npj Quantum Materials.
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/materials/thermo/ehull
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