• Formula : TaS2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.314
    b = 3.314
    c = 12.097
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 50
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.863
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of 2H-TaS2,
    Acta Crystallographica, Section C 46, 1598 (1990)

Band structure with spin-orbit coupling