• Formula : TaSe2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.43
    b = 3.43
    c = 12.71
    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 = 0.841
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Layer structure polytism among niobium and tantalum selenides,
    Acta Crystallographica (1,1948-23,1967) 18, 31 (1965)

Band structure with spin-orbit coupling