Structure map of AB2 type 2D materials

by high-throughput DFT calculations

Masahiro Fukuda, Jingning Zhang, Yung-Ting Lee, and Taisuke Ozaki

The website provides an interactive structure map of AB2 type 2D materials constructed by high-throughput DFT calculations using OpenMX. You can jump a page containing detailed information by clicking a colored region. The structure map will be restructured by specifying atomic symbols separated by a comma in forms of 'Atoms A' and 'Atoms B'. It is also possible to list all 2D compounds specified by either a space group or a characteristic structure in a form of 'Classification'. In addition to the structure map, one can see a spin map by specifying 'spin' in a form of 'Map', where compounds with larger total magnetic moments are colored by a vivid red. All the details of the maps can be found in Mater. Adv. 2, 4392 (2021). A quick reference about the interactive structure and spin maps is available at here.

Atoms A   Atoms B

Map    Reverse A ⇔ B    Classification