• Formula : HfCl4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.327
    b = 7.377
    c = 6.2
    α = 90.0
    β = 109.05
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 80
  • Band gap = 4.0299 eV
    Direct Gap = 4.070 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 402054

Band structure with spin-orbit coupling