Energy Landscape and Phase Competition of CsV₃Sb₅, CsV₆Sb₆ and TbMn₆Sn₆-Type Kagome Materials

Finding viable Kagome lattices is vital for materializing novel phenomena in quantum materials. In this study, we performed element substitutions on CsV₃Sb₅ with space group P6/mmm, TbMn₆Sn₆ with space group P6/mmm, and CsV₆Sb₆ with space group $R\overline{3}m$, as the parent compounds. Totally 4158 materials were obtained through element substitutions, and these materials were then calculated via density functional theory in high-throughput mode. Afterwards, 48 materials were identified with high thermodynamic stability (E_hull < 5 meV/atom). Furthermore, we compared the thermodynamic stability of three different phases with the same elemental composition and predicted some competing phases that may arise during material synthesis. Finally, by calculating the electronic structures of these materials, we attempted to identify patterns in the electronic structure variations as the elements change. This study provides guidance for discovering promising AM₃X₅/AM₆X₆ Kagome materials from a vast phase space.