High-throughput ab initio analysis of the Bi-In, Bi-Mg, Bi-Sb, In-Mg, In-Sb, and Mg-Sb systems

Abstract Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: Bi–In, Bi–Mg, Bi–Sb, In–Mg, In–Sb, and Mg–Sb. For the experimentally observed phases in these systems we provide information about their stability at low temperatures.