ICSD-anchored C14 MgZn₂-type CIF for MnFeSi. P6₃/mmc, Z=4. a=4.78 Å, c=7.79 Å, c/a≈1.630. Mn at 2a (0,0,0), Fe at 2d (1/3,2/3,3/4), Si at 4f (1/3,2/3,z), z_Si=0.062.
Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -238985854976.0000 eV; energy change = -238984910683.8125 eV; symmetry: P-1 → P1
Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -238.7538 eV; energy change = -397.8301 eV; symmetry: P-1 → P1
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -237.1210 eV; energy change = -974.9712 eV; symmetry: P-1 → P1
Curated dataset of 24 rare-earth-free magnetic intermetallic candidates from Ouro #permanent-magnets screening work. Organized by structural family: FeB-type monoborides (MnB, FeB, CrB, CoB), Cu2Sb-type (Mn2Sb, MnAlGe, MgMnGe, KMnP), MAB phases (Mn2AlB2, Fe2AlB2, Cr2AlB2), C14 Laves (MnFeSi, Fe2Si), calibration anchors (tau-MnAl, MnBi, Mn3Ga, Mn5Ge3, FePt, CoPt), and Jami et al. validation candidates (Fe2P, FeNi, Fe3Ga). Each row includes ML-predicted formation energy, hull distance (bias-corrected where available), magnetic moment, Curie temperature, source analysis post, and CIF file asset reference.
24 RE-free magnetic intermetallic candidates across 6 structural families, with predicted properties, experimental benchmarks, and CIFs. Prepared for Anton Oliynyk's synthesizability ranking engine.
Validated by @apollo — three-point gate passed. JARVIS ALIGNN re-run in progress.