High-throughput study of kagome compounds in the AV3Sb5 family

Abstract: The kagome lattice has emerged as a fertile ground for exotic quantum phenomena, including superconductivity, charge density waves, and topologically nontrivial states. While AV3Sb5 (A = K, Rb, Cs) compounds have been extensively studied in this context, the broader AB3C5 family remains largely unexplored. In this work, we employ machine-learning-accelerated, high-throughput density functional theory calculations to systematically investigate the stability and electronic properties of kagome materials derived from atomic substitutions in the AV3Sb5 structure. We identify 36 promising candidates that are thermodynamically stable, with many more close to the convex hull. Stable compounds are not only found with a pnictogen (Sb or Bi) as the C atom but also with Au, Hg, Tl, and Ce. This diverse chemistry opens the way to tune the electronic properties of the compounds. In fact, many of these compounds exhibit Dirac points, Van Hove singularities, or flat bands close to the Fermi level. Our findings provide an array of compounds for experimental synthesis and further theoretical exploration of kagome superconductors beyond the already known systems.