Computationally-Driven Experimental Discovery of the CeIr₄In Compound

الأصل · EN

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.