Computational screening and discovery of Silver–Indium Halide double salts.

This study employed density functional theory in combination with the Materials Project database to systematically screen the unexplored phase space of Ag–In–I double salts. High-throughput screening of the Ag–In–I ternary phase space reveals several stable and metastable compounds belonging to two distinct structural families: tetrahedrally and octahedrally coordinated phases, with characteristic band gaps of approximately 3.0 eV and 2.0 eV, respectively. Although these materials are unlikely to function as efficient photovoltaic absorbers, their tunable band gaps and favorable stability make them promising candidates for charge transport and other optoelectronic applications. This dataset contains the input and output files for all DFT and hybrid functional calculations, the theoretically predicted potential of each material as absorber layer under different lighting conditions, as computed by spectroscopic limited maximum efficiency metric, as well as the structures of the uniquely identified polymorphs. All data are organized such that files are grouped according to the figures in the main text, along with selected files from the supplementary material.