• Formula : Si
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.444
    b = 2.444
    c = 4.152
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 2
    Total number of electrons per primitive cell = 8
  • Band gap = 0.0 eV
    Direct Gap = 0.008 eV
    Metallicity = 0.744
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural phase transitions in Si and Ge under pressures up to 50 GPa Locality: synthetic Sample: at P = 43 GPa Note: phase VII, structure stable above 43 GPa,
    Physics Letters 103A, 137 (1984)

Band structure with spin-orbit coupling