Computationally driven experimental discovery of the CeIr4In compound

We present a combined experimental and computational methodology for the discovery of new materials. Density functional theory (DFT) formation energy calculations allow us to predict the stability of various hypothetical structures. We demonstrate this approach by computationally predicting the Ce-Ir-In ternary phase diagram. We predict previously unknown compounds CeIr4In and Ce2Ir2In to be stable. Subsequently, we successfully synthesize CeIr4In and characterize it by x-ray diffraction. Magnetization and heat capacity measurements of CeIr4In are reported. The correct prediction and discovery of CeIr4In validates this approach for discovering new materials.