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 M s , uniaxial magnetocrystalline anisotropy constant K 1 , anisotropy field H a , and maximum energy product ( B H ) max are estimated for ferromagnetic intermetallic phases with a tetragonal 1-13-X structure related to the LaCo 9 Si 4 structure type. For SmFe 13 N, a ( B H ) max as high as that of Nd 2 Fe 14 B and a comparable K 1 are predicted. Further promising candidates of composition SmFe 12 AN 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/m 3 combined with significant K 1 values, while containing almost 50% less rare-earth atoms than Nd 2 Fe 14 B.