• Formula : TaS3
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 9.515
    b = 3.3412
    c = 14.912
    α = 90.0
    β = 109.99
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 186
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.983
    Topological Z2 indices ν = (0;010)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and properties of the new phase of the pseudo one-dimensional compound Ta S3,
    Journal of Solid State Chemistry 36, 118 (1981)

Band structure with spin-orbit coupling