• Formula : RbPb2Br5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.41
    b = 8.41
    c = 14.5
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 2.4547 eV
    Direct Gap = 2.566 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;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,
    Journal of the Chemical Society 1937, 119 (1937)

Band structure with spin-orbit coupling