• Formula : Se
  • Space Group : R-3 (148)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 11.362
    b = 11.362
    c = 4.429
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 36
  • Band gap = 1.2105 eV
    Direct Gap = 1.351 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure and phase transformation of rhombohedral selenium composed of Se6 molecules Locality: synthetic,
    Japanese Journal of Applied Physics 19, 1813 (1980)

Band structure with spin-orbit coupling