• Formula : TaCl4
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.898
    b = 6.775
    c = 8.1446
    α = 90.0
    β = 131.53
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 82
  • Band gap = 1.0671 eV
    Direct Gap = 1.181 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 402406

Band structure with spin-orbit coupling