The cohesive energy

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.

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.