• Formula : GeS2
  • Space Group : Fdd2 (43)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 11.66
    b = 22.34
    c = 6.86
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 96
  • Band gap = 2.2429 eV
    Direct Gap = 2.345 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal Structure of Germanium Disulphide,
    Journal of Chemical Physics 4, 618 (1936)

Band structure with spin-orbit coupling