Composition/structure directed search for new chalcogenide compounds

TL;DR

This paper introduces a simple, structure-based search method for discovering new crystalline chalcogenide compounds, demonstrating efficiency and predicting ten novel compounds in the selenide and sulfide families.

Contribution

It presents a novel structure-directed search approach that efficiently predicts new stable compounds by focusing on near neighbor atom structures.

Findings

Predicted ten new compounds not in ICSD

Near neighbor screening is more efficient

Directed search can be generalized to other families

Abstract

This work presents a simple scheme for finding new crystalline compounds by adapting structure types from neighbor atoms compounds. The approach is demonstrated for the selenide and sulfide families of binary compounds. It predicts ten new compounds that are not currently included in the inorganic crystal structure database (ICSD). The compounds primarily originated from a small search domain that includes near neighbors. Comparison with extended searches that include structures from binary systems of more remote atoms in the periodic table demonstrate the relative efficiency of near neighbor screening. This points at the possibility of using similar directed searches as a heuristic rule for efficiently finding new stable compounds in additional compound families.