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By high-throughput calculations based on the density functional theory, weconstruct a structure map for AB$_2$ type monolayers of 3844 compounds whichare all the combinations of 62 elements selected from the periodic table. Thestructure map and its web version (www.openmx-square.org/2d-ab2/) providecomprehensive structural trends of the 3844 compounds in two dimensional (2D)structures, and predict correctly structures of most of existing 2D compoundssuch as transition metal dichalcogenides and MXenes having 1T or 1H typestructures. We also summarize all the families of 1T/1H type AB$_2$ monolayersfor each combination of groups in the periodic table on the basis of ourstructure map, and propose new types of structures such as a memory structure,which may be a candidate material for data storage applications with anextremely high areal density. In addition, planar and distorted planarstructures and other geometrically characteristic structures are found throughthe high-throughput calculations. These characteristic structures might givenew viewpoints and directions to search unknown 2D materials. Our structure mapand database will promote efforts towards synthesizing undiscovered 2Dmaterials experimentally and investigating properties of the new structurestheoretically.

Structure map of AB$_2$ type 2D materials by high-throughput DFT calculations