• Formula : Si
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.43
    b = 5.43
    c = 5.43
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 4
    Total number of electrons per primitive cell = 16
  • Band gap = 0.0 eV
    Direct Gap = 0.001 eV
    Metallicity = 0.383
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Pressure Effects on the Size of Type-I and Type-II Si-Clathrates Synthesized by Spark Plasma Sintering,
    Crystal Growth & Design 13, 195 (2013)

Band structure with spin-orbit coupling