• Formula : S
  • Space Group : P3_221 (154)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 7.0897
    b = 7.0897
    c = 4.30238
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 9
    Total number of electrons per primitive cell = 54
  • Band gap = 1.6752 eV
    Direct Gap = 1.727 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    In situ structure solution of helical sulphur at 3 GPa and 400 deg C P = 3 GPa, T = 400 C,
    Zeitschrift fur Kristallographie 216, 417 (2001)

Band structure with spin-orbit coupling