Predicting Feasible Modifications of Ce2ON2 Using a Combination of Global Optimization and Data Mining

Abstract

Using a combination of global optimization and data mining, we identify feasible modifications of an ionic Ce-O-N ceramic compound, with composition Ce2ON2, that should at least be metastable at T = 0 K. The energy landscape of Ce2ON2 has been explored for various pressures using empirical potentials followed by ab initio level optimizations, and a multitude of structure candidates has been analyzed. The structure of the energetically lowest modification among these candidates at standard pressure, α-Ce2ON2, is predicted to be similar to the AlCo2Pr2 structure type.