• Formula : TaI4
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.059
    b = 10.623
    c = 10.723
    α = 79.55
    β = 89.78
    γ = 75.57
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 164
  • Band gap = 0.3932 eV
    Direct Gap = 0.556 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 391406

Band structure with spin-orbit coupling