• Formula : Ba2P7I
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.3538
    b = 6.899
    c = 12.0392
    α = 90.0
    β = 95.915
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 124
  • Band gap = 1.6064 eV
    Direct Gap = 1.767 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 426195

Band structure with spin-orbit coupling