Accelerating Discovery of Vacancy Ordered 18-Valence Electron Half-Heusler Compounds: A Synergistic Approach of Machine Learning and Density Functional Theory

Gowri Sankar S, Mukesh K. Choudhary, Amal Raj +1

In this study, we attempted to model vacancy ordered half Heusler compounds with 18 valence electron count (VHH) derived from 19 VEC compounds such as TiNiSb such that the composit…