• Formula : MoS2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.161
    b = 3.161
    c = 12.295
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 52
  • Band gap = 0.7111 eV
    Direct Gap = 1.549 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Anisotropic mean-square displacements (MSD) in single crystals of 2H- and 3R-MoS2 Note: 2H polytype, this is the most common in nature Locality: synthetic,
    Acta Crystallographica, Section B 39, 404 (1983)

Band structure with spin-orbit coupling