Quantum signatures for screening metavalent solids

The objective of this paper is to describe a new data-driven framework for computational screening and discovery of a class of materials termed “metavalent” solids. “Metavalent” solids possess characteristics that are nominally associated with metallic and covalent bonding (in terms of conductivity and coordination numbers) but are distinctly different from both because they show anomalously large response properties and a unique bond-breaking mechanism that is not observed in either covalent or metallic solids. The paper introduces the use of Hirshfeld surface analysis to provide quantum level descriptors that can be used for rapid screening of crystallographic data to identify potentially new “metavalent” solids with novel and emergent properties.