• Formula : SiB6
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.13
    b = 4.13
    c = 4.13
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 22
  • Band gap = 0.4197 eV
    Direct Gap = 1.416 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The X-ray structural analysis of Si B6,
    Kristallografiya 1, 666 (1956)

Band structure with spin-orbit coupling