Computationally driven experimental discovery of the CeIr4In compound

D. J. Fredeman, P. H. Tobash, M. A. Torrez, J. D. Thompson, E. D. Bauer, F. Ronning, W. W. Tipton, Sven P. Rudin, R. G. Hennig
2011 Physical Review B  
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_4In and Ce_2Ir_2In to be stable. Subsequently, we successfully synthesize CeIr_4In and characterize it by X-ray diffraction.
more » ... gnetization and heat capacity measurements of CeIr_4In are reported. The correct prediction and discovery of CeIr_4In validates this approach for discovering new materials.
doi:10.1103/physrevb.83.224102 fatcat:iwkeocbe7zcg5k4fq7sm4q54fi