• Formula : TaCl4F
  • Space Group : I-4 (82)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 12.71
    b = 12.71
    c = 7.84
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 192
  • Band gap = 2.6317 eV
    Direct Gap = 2.648 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 27413

Band structure with spin-orbit coupling