• Formula : BaP8
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.762
    b = 7.233
    c = 8.567
    α = 86.32
    β = 84.31
    γ = 70.4
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 100
  • Band gap = 0.7672 eV
    Direct Gap = 1.147 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 96544

Band structure with spin-orbit coupling