• Formula : TaSe2
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.4552
    b = 3.4552
    c = 25.1495
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 0.0 eV
    Direct Gap = 0.013 eV
    Metallicity = 0.869
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Commensurately modulated structure of 4Hb-(Ta Se2) determined by X-ray crystal structure refinement,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 59, 6063 (1999)

Band structure with spin-orbit coupling