Stability and electronic properties of K-Sb and Na-Sb binary crystals from high-throughput ab initio calculations

This is the dataset to the identically named publication. All data is stored in an AiiDA archive.

In a high-throughput analysis based on density-functional theory (DFT) with the advanced r2SCAN functional, we focus on the two families of binary crystals with K-Sb and Na-Sb compositions that are expected to form during evaporation growth of multi-alkali antimonide photocathodes. Starting from an initial pool of structures mined from existing computational databases, we employed automatized routines included in the in-house developed library aim2dat to determine the stability and the electronic properties of the aforementioned systems. We analyze the formation energy, the band structure and the projected density of states of selected stable compounds.