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

TL;DR

This paper introduces a combined computational and experimental approach using DFT calculations to predict and synthesize new stable compounds, exemplified by the discovery of CeIr4In, validating the methodology for material discovery.

Contribution

The paper presents a novel integrated method that uses DFT predictions to guide experimental synthesis of new materials, demonstrated by discovering and characterizing CeIr4In.

Findings

Successfully predicted the stability of CeIr4In and Ce2Ir2In.

Synthesized and characterized CeIr4In experimentally.

Validated the computational approach for discovering new materials.

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.