• Formula : KHgI3
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.35
    b = 11.52
    c = 8.69
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 168
  • Band gap = 1.6841 eV
    Direct Gap = 1.684 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Roentgenographical study of crystals in system K I-Hg I2-H2 O,
    Zhurnal Strukturnoi Khimii (Issue-No. from 1981) 10, 753 (1969)

Band structure with spin-orbit coupling