• Formula : ZrCl4
  • Space Group : P2/c (13)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.361
    b = 7.407
    c = 6.256
    α = 90.0
    β = 109.3
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 64
  • Band gap = 3.4913 eV
    Direct Gap = 3.573 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 26049

Band structure with spin-orbit coupling