• Formula : Cd4GeSe6
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 12.863
    b = 7.422
    c = 14.782
    α = 90.0
    β = 125.02
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 0.7097 eV
    Direct Gap = 0.710 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of cadmium germanium selenide, Cd~4~GeSe~6~,
    Zeitschrift f\"ur Kristallographie - New Crystal Structures 216, 39 (2001)

Band structure with spin-orbit coupling