• Formula : Hf(Te2Cl3)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.776
    b = 6.833
    c = 7.88
    α = 73.93
    β = 75.71
    γ = 84.74
  • Number of atoms per primitive cell = 11
    Total number of electrons per primitive cell = 78
  • Band gap = 1.1606 eV
    Direct Gap = 1.187 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 401589

Band structure with spin-orbit coupling