• Formula : Se
  • Space Group : P3_121 (152)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 3.956
    b = 3.956
    c = 5.069
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 18
  • Band gap = 0.0 eV
    Direct Gap = 0.329 eV
    Metallicity = 0.025
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Effect of pressure on the atom positions in Se and Te Locality: synthetic Sample: at P = 4.15 GPa Note: known as alpha phase with trigonal structure,
    Physical Review B 16, 4404 (1977)

Band structure with spin-orbit coupling

Wannier charge center (WCC) at six time-reversal invariant planes