• Formula : S
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.277
    b = 3.277
    c = 2.584
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 1
    Total number of electrons per primitive cell = 6
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.717
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Beta-Po phase of sulfur at 162 GPa: X-ray diffraction study to 212 GPa Locality: synthetic Sample: at P = 206.5 GPa Note: this is known as the Beta-Po phase of sulfur, stable above 162 GPa,
    Physical Review Letters 71, 2943 (1993)

Band structure with spin-orbit coupling