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 R3¯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.