• Formula : Si
  • Space Group : Fd-3m (227)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.448
    b = 5.448
    c = 5.448
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 8
  • Band gap = 0.5742 eV
    Direct Gap = 2.519 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lattice constants and thermal expansion of silicon up to 900 C by X-ray method Locality: synthetic Sample: at T = 785 C,
    Physica Status Solidi 2, 984 (1962)

Band structure with spin-orbit coupling