Figure 1: Crystal structure and orbital diagram of TaIrGe. | Nature Communications

Figure 1: Crystal structure and orbital diagram of TaIrGe.

From: Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements

Figure 1

(a) ABX compounds in V–IX–IV group. The compounds labelled by check marks (✓) are documented, the compounds marked by plus (+) are predicted stable, and the ones marked by minus (−) are unstable. (b) The stable crystal structure (LiAlSi type, space group: F-43m) of TaIrGe. The small black sphere (indexed as Int.) indicates the empty interstitial site that is equivalent to the Ir site. Two polyhedrons are shown to illustrate the similarity of first shell coordination environment (Ir4 tetrahedron) of Ta and Ge. (c) Orbital diagram of TaIrGe as an example of 18-electron ABX half-Heuslers.

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