Theoretical screening of intermetallic ThMn(12)-type phases for new hard-magnetic compounds with low rare earth content

We report on theoretical investigations of intermetallic phases derived from the ThMn(12)-type crystal structure. Our computational high-throughput screening (HTS) approach is extended to an estimation of the anisotropy constant K(1), the anisotropy field H(a) and the energy product (BH)(max). The calculation of K(1) is fast since it is based on the crystal field parameters and avoids expensive total-energy calculations with many k-points. Thus the HTS approach allows a very efficient search for hard-magnetic materials for which the magnetization M and the coercive field H(c) connected to H(a) represent the key quantities. Besides for NdFe(12)N which has the highest magnetization we report HTS results for several intermetallic phases based on Cerium which are interesting as alternative hard-magnetic phases because Cerium is a less ressource-critical element than Neodymium.