The dataset of TMT crystal structures
In the representative class of monolayer TMTs, we investigated all of 180 (or 20´3´3) TMYX3 systems by combining 20 transition metals (covering all the unfilled 3d, 4d, 5d orbitals), group-IVA elements (Si, Ge, and Sn), and group-VIA elements (S, Se, and Te) in a unit cell, which feature integer stoichiometry, such as CrGeTe3, CrSiSe3, and so on. The crystal structures of these compounds are optimized for different magnetic configurations, including ferromagnetic (FM), Néel antiferromagnetic (nAFM), paramagnetic (PM), stripe antiferromagnetic (sAFM), and zigzag antiferromagnetic (zAFM) orderings. As a result, 660 crystal structures are summarized in this dataset for data visualizations of 3D models in the future.
National Natural Science Foundation of China