Phase Stability of High-Pressure Materials

Recent advances in high-pressure techniques have led to the discovery of numerous new materials with exciting properties, ranging from unexpected stoichiometries in simple systems to reports of record breaking superconductivity in hydride materials. Since the in situ characterization of materials at extreme pressures is challenging, computational tools have become increasingly valuable to guide experiments. Crystal structure prediction (CSP) methods in conjunction with ab initio calculations are commonly used to assess the composition, structure, and properties of high-pressure compounds. However, such calculations are computationally very demanding, often limiting the discovery efforts to small systems with moderate chemical complexity. Here, we present a novel method to search for high-pressure materials on a large scale by combining a data-driven screening approach with a CSP algorithm. Based on available materials data in the Open Quantum Materials Database, we successfully predict many new high-pressure compounds, and demonstrate that our model can explain the occurrence of phases in nature that are not ground states at ambient conditions.