The cohesive energy

Materials Project Materials Project Data/API
1

Hi all;
I need to know the number n which represents the total number of the TiB2 units contained in conventional cell to calculate the cohesive energy of TiB2.

2

Hi moumou85,

Thanks for your question. You could use the ConventionalCellTransformation class in pymatgen (pymatgen.transformations.standard_transformations module — pymatgen 2021.2.16 documentation) to transform a pymatgen Structure object to the conventional cell which then you can find the number of TiB2 units in your basis.