Materials genome project: Mining the ionic conductivity in oxide perovskites

Highlights: • Ionic conductor oxide perovskites are predicted. • PCA and PLS throughout multivariate technique are employed. • Thermodynamic stability trend. • Migration and activation energies are analyzed. • Emerging various empirical rules are developed. We present in this work a strategy for predicting new oxide perovskites with the potential for achieving high ionic conductivity for applications as a solid oxide fuel cell (SOFC). We employ a throughout multivariate technique based the principal component analysis (PCA) and the partial least square methods (PLS) in order to identify empirical design rules (activation and migration energies) for stable ionic conductors. Among the 892 tested hypothetical oxide perovskites, which yet to be experimentally synthetized, ~150 compounds may exhibit an interesting potential as ionic conductors. These results may serve as a map for the design of perovskite-related solid electrolytes.