Creating single layer


#1

Hi,

How we get the single layer of Mo2C (mp- 1552) ?

Thanks in advance.


#2

Hi Hemanta,

If you’re using pymatgen, you can create layered structures corresponding to distinct miller-index cleaved structures using the slab generation tool by setting the min_slab_size parameter to a very small value.

mpr = MPRester()
structure = mpr.get_structure_by_material_id("mp-1552")
slabs = generate_all_slabs(structure, max_index=1, min_slab_size=0.05, 
                           min_vacuum_size=10.0)