• Formula : CdH6C2I2(NO)2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.179
    b = 7.641
    c = 8.228
    α = 115.39
    β = 95.37
    γ = 93.47
  • Number of atoms per primitive cell = 15
    Total number of electrons per primitive cell = 62
  • Band gap = 2.8954 eV
    Direct Gap = 2.929 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 192774

Band structure with spin-orbit coupling