Computational Discovery of Quaternary Zintl Phases

There is a large group of less-known solids that share properties with the ionic solids as much as with the covalent solids: Zintl phases. Scientists have reasons to expect interesting and useful materials among the Zintl phases built from four (or more) elements – the quaternary Zintl phases (QZP). The 50 true QZP that are experimentally known are negligible compared to the hundreds of thousands of QZP that might potentially exist.

We have recently demonstrated that computational screening can dramatically speed up the discovery rate of new QZP. In this project, we want screen for stable QZP with the 1:1:2:2 stoichiometry, and start constructing a database that can be mined to understand QZP-formation.