• Formula : BaPb2IF5
  • Space Group : P4/nmm (129)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.0417
    b = 6.0417
    c = 9.9216
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 160
  • Band gap = 2.5121 eV
    Direct Gap = 2.681 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 411088

Band structure with spin-orbit coupling