CuFeO2 delafossite CIF

Phase diagram of FeCuO2 with Orb v3 conservative inf MPA; eabovehull: 0.323791 eV/atom; predicted_stable: False

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -69.2627 eV; energy change = -12.3547 eV; symmetry: R-3m → R-3m

Comprehensive compilation of 4,324 rare-earth-free permanent magnet candidate compounds from all CIF files on the Ouro platform, joined with all existing non-ALIGNN route calculation results. Properties sourced from: Calculate magnetic anisotropy energy (DFT MAE), Calculate energy above the convex hull, Predict Curie temperature, Calculate phonon dispersion, Relax a crystal structure, Magnetic moments (DFT), Ground-state SCF, Band gap, and Band structure routes. ALIGNN predictions are excluded per requirement. File reference columns link to both unrelaxed and relaxed CIF versions. Action reference columns link to the specific route execution that produced each property value. Properties are sparse — only existing calculations are included, no new calculations were run.

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.