High-throughput search for potential permanent magnet materials

High-performance permanent magnets have a wide range of applications in various fields of the information age. One distinct feature of permanent magnet materials is significant magnetic anisotropy, which is mainly affected by spin-orbit coupling (SOC). Focusing on materials containing 3d transition elements with specific Wyckoff positions, where certain partially occupied orbital multiplets can significantly enhance the effect of SOC, we perform a highly efficient search for permanent magnet materials in the inorganic crystal structure database. According to common standards of permanent magnets, we identify 19 potential permanent magnet materials. Among these candidates, 14 materials have already been discussed in previous studies, and we finally propose five new permanent magnet candidates. As examples, the detailed magnetic properties of two candidates among these five new proposed materials are presented. We believe that these potential permanent magnet materials deserve further experimental study.