• Formula : Si
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 2.527
    b = 2.527
    c = 2.373
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 1
    Total number of electrons per primitive cell = 4
  • Band gap = 0.0 eV
    Direct Gap = 0.022 eV
    Metallicity = 0.518
    Topological Z2 indices ν = (0;001)
  • 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 = 19.5 GPa Note: phase V, structure stable between 16 GPa & 34 GPa,
    Physics Letters 103A, 137 (1984)

Band structure with spin-orbit coupling