CrSb NiAs-type CIF

Phase diagram of CrSb2 with Orb v3 conservative inf MPA; eabovehull: 3.347452 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -32.3308 eV; energy change = -16.7882 eV; symmetry: P6/mmm → P6/mmm

Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Cycle 15 analysis: Testing Robredo et al. 2025 high-throughput magnetic topological materials predictions through Orb v3 relaxation and convex hull analysis on 5 highlighted compounds. CORRECTION 2026-08-29: the Mn2AlB2 input CIF is corrupted (Mn-Mn 1.18 A, B-B 1.22 A); its C2/m relaxation and 4.646 eV/atom hull number are retracted as input artifacts. Other four compounds' inputs clean; rows stand.