2D-alloy database

If you are using data from this database in your research, please cite the following paper:

Activating the Basal Plane of 2D Transition Metal Dichalcogenides via High-Entropy Alloying

Mohammad Amin Akhound, Karsten Wedel Jacobsen, Kristian Sommer Thygesen

JCAS

ArXiv

Brief description

The database contains atomic structures, formation enthalpy at T=0 K, and free energy of formation at T=1000 K (including mixing entropy) for 400 monolayer transition metal dichalcogenide (TMDC) alloys in the 1T and 2H phases. For some structures, the binding energy of hydrogen on the different adsorption sites are also available. All calculations were performed using density functional theory with the PBE xc-functional. The database is under development and will be expanded in the near future to cover more types of 2D alloys.

Key-value pairs

key

descriprion

unit

prototype

Prototype material

nalloys

Number of alloy elements

uid

Unique ID