Prediction of NdFe₁₆-based permanent-magnet compounds with high magnetization

We find a candidate for new permanent-magnet materials with the 1–16 stoichiometry on the basis of first-principles calculations utilizing a materials database. An extremely iron-rich NdFe 16 compound shows exceptionally high saturation magnetization with an adequate magnetocrystalline anisotropy energy and Curie temperature. Although it has an excessive formation energy in its binary composition, introducing interstitial light elements into NdFe 16 successfully decreases the formation energy while maintaining its superior magnetic properties. The density of states explains the alteration of magnetization from incorporating light elements.