• Formula : Pb2Br5N
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.39
    b = 8.39
    c = 14.34
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 136
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.384
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Valency Angle of Bivalent Lead: The Crystal Structure of Ammonium, Rubidium, and Potassium Pentabromodiplumbites _cod_database_code 1010210,
    Journal of the Chemical Society 1937, 119 (1937)

Band structure with spin-orbit coupling