Superconductivity in antiperovskites

This paper presents a comprehensive theoretical study of conventional superconductivity in cubic antiperovskite materials (XYZ3, where X and Z are metals, and Y is H, B, C, N, O, or P). Electron-phonon calculations for 397 materials were performed using density-functional perturbation theory. While many were dynamically unstable, 16 compounds near thermodynamic stability exhibited Tc > 5 K. Machine learning models trained on these results predicted 57 more (unstable) materials with Tc > 5 K, with a maximum of 17.8 K for PtHBe3. The models also illuminated the superconductivity mechanism in antiperovskites. This combined approach of traditional methods and interpretable machine learning efficiently studies material classes and extends to other compounds or properties.

Noah Hoffmann, Tiago F. T. Cerqueira, Jonathan Schmidt, Miguel A. L. Marques