Körner, W.W.KörnerKrugel, G.G.KrugelUrban, D.F.D.F.UrbanElsässer, C.C.Elsässer2022-03-0525.11.20192018https://publica.fraunhofer.de/handle/publica/25339110.24406/publica-r-25339110.1016/j.scriptamat.2017.11.038We report on theoretical investigations of ferromagnetic rare-earth-transition-metal phases with the structure of YNi9In2 and with additional atoms X at two interstitial positions. By a high-throughput-screening (HTS) approach based on density functional theory the intrinsic key properties of hard magnets, namely the magnetization M, energy product (BH)max and uniaxial magnetocrystalline anisotropy constant K 1 are estimated. The HTS identifies several promising phases NdFe10AX with A=Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Al, Si, P, and X=B, C, N. These phases partially outperform Nd2Fe14B in terms of (BH)max and K 1 values, and they contain about 35% less rare-earth atoms.en669journal article