• Formula : PI2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.56
    b = 7.06
    c = 7.4
    α = 80.2
    β = 97.0
    γ = 98.2
  • Number of atoms per primitive cell = 6
    Total number of electrons per primitive cell = 38
  • Band gap = 1.0952 eV
    Direct Gap = 1.146 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 36293

Band structure with spin-orbit coupling