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 M3XZ (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.

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Based on high throughput density functional theory calculations, we evaluated systematically the stability of 580 M2AX compounds. The thermodynamic, mechanical, and dynamical stability and the magnetic structure are calculated. We found 20 compounds fulfilling all three stability criteria, confirming Cr2AlC, Cr2GeC, Cr2GaC, Cr2GaN, and Mn2 GaC, which have been synthesized. The stability trends with respect to the M- and A-elements are discussed by analyzing the formation energies, indicating that Cr and Mn containing M2AX compounds are more stable than Fe, Co, or Ni containing compounds. Further insights on the stability are obtained by detailed analysis of the crystal orbital Hamilton population (COHP).

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