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.