• Formula : Cd4SiSe6
  • Space Group : Cc (9)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 12.8266
    b = 7.3591
    c = 12.8197
    α = 90.0
    β = 110.052
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 176
  • Band gap = 0.8423 eV
    Direct Gap = 0.843 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Phase diagrams of the (Ag2 Se) - (Zn (Cd) Se) - (Si Se2) systems and crystal structure of the Cd4 Si Se6 compound,
    Journal of Alloys Compd. 354, 138 (2003)

Band structure with spin-orbit coupling