Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials

Ab initio methods allow a more or less straightforward prediction of numerous physical properties of solids, but require the knowledge of their crystal structure. The evolutionary algorithm USPEX, developed by us in 2004–2006, enables reliable prediction of the stable crystal structure without relying on any experimental data. Numerous tests (mostly for systems with up to 28 atoms in the unit cell, and a few tests with up to 128 atoms/cell) showed a success rate of nearly 100%. USPEX has resulted in a number of predictions of hitherto unknown stable structures. We give a short overview of the method, introducing some new developments and results, and discuss a few alternative approaches. The method is illustrated by a test on an 80 atom supercell of MgSiO3 and by the search for new materials with compositions Al13K and Al12C. (Some figures in this article are in colour only in the electronic version) 1.