TiNiSi C14 Laves reference CIF (P6₃/mmc, Ni on 2d) - relaxed

TiNiSi C14 MgZn₂-type reference structure with Ti on 4f, Si on 6h, Ni on 2d. P6₃/mmc, a=4.73 Å, c=7.72 Å, γ=120°, c/a≈1.630. 12 atoms (Ti₄Ni₂Si₆).

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.