Computationally-Driven Experimental Discovery of the CeIr$_4$In Compound

Abstract

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 CeIr$_4$In and Ce$_2$Ir$_2$In to be stable. Subsequently, we successfully synthesize CeIr$_4$In and characterize it by X-ray diffraction. Magnetization and heat capacity measurements of CeIr$_4$In are reported. The correct prediction and discovery of CeIr$_4$In validates this approach for discovering new materials.