High-Throughput Screening of Magnetic Antiperovskites

Like perovskite materials, antiperovskites display many intriguing physical properties. In this work, we carried out high-throughput density functional theory calculations to evaluate the stability of magnetic antiperovskite compounds. We screened 630 cubic antiperovskites M<sub>3</sub>XZ (M = Cr, Mn, Fe, Co, and Ni; Z = C, N; and X is one of the elements from Li to Bi except noble gases and 4f rare-earth metals) in order to validate the experimentally known phases and to predict novel systems. Thermodynamical, mechanical, and dynamical stabilities are considered, which are obtained by evaluating the formation energy with convex hull, elastic constants, and phonon dispersion, respectively. Eleven antiperovskites so far not reported in the ICSD database fulfill all the already-mentioned stability criteria, suggesting that their synthesis as bulk phases is likely. A softening of the already-mentioned stability criteria results in more than 50 potentially new materials, where synthesis as thin film or in related structures may be possible. The chemical trends in the stability are analyzed on the basis of the crystal orbital Hamilton population.