High-Throughput Screening of Rare-Earth-Lean Intermetallic 1-13-X Compounds for Good Hard-Magnetic Properties

By computational high-throughput screening, the spontaneous magnetization Ms, uniaxial magnetocrystalline anisotropy constant K₁, anisotropy field Ha, and maximum energy product (BH)max are estimated for ferromagnetic intermetallic phases with a tetragonal 1-13-X structure related to the LaCo₉Si₄ structure type. For SmFe₁₃N, a (BH)max as high as that of Nd₂Fe₁₄B and a comparable K₁ are predicted. Further promising candidates of composition SmFe₁₂AN with A = Co, Ni, Cu, Zn, Ga, Ti, V, Al, Si, or P are identified which potentially reach (BH)max values higher than 400 kJ/m³ combined with significant K₁ values, while containing almost 50% less rare-earth atoms than Nd₂Fe₁₄B.