• Formula : WSe2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.282
    b = 3.282
    c = 12.96
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 80
  • Band gap = 0.8573 eV
    Direct Gap = 1.336 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures of tungsten disulfide and diselenide,
    Journal of Solid State Chemistry 70, 207 (1987)

Band structure with spin-orbit coupling