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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.
Three-dimensional (3D) topological nodal points, such as Weyl and Dirac nodes have attracted wide-spread interest across multiple disciplines and diverse material systems. Unlike nodal points that contain little structural variations, nodal lines can
Three-dimensional (3D) topological Weyl semimetals (TWSs) represent a novel state of quantum matter with unusual electronic structures that resemble both a 3D graphene and a topological insulator by possessing pairs of Weyl points (through which the
Most natural and artificial materials have crystalline structures from which abundant topological phases emerge [1-6]. The bulk-edge correspondence, widely-adopted in experiments to determine the band topology from edge properties, however, becomes i
Weyl semimetals are a class of materials that can be regarded as three-dimensional analogs of graphene breaking time reversal or inversion symmetry. Electrons in a Weyl semimetal behave as Weyl fermions, which have many exotic properties, such as chi
The BaAl$_4$ prototype crystal structure is the most populous of all structure types, and is the building block for a diverse set of sub-structures including the famous ThCr$_2$Si$_2$ family that hosts high-temperature superconductivity and numerous