• Formula : CsPb2Cl5
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 8.107
    b = 8.107
    c = 14.698
    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 = 3.12 eV
    Direct Gap = 3.294 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    New Variant of Highly Symmetric Layered Perovskite with Coordinated NO3- Ligand: Hydrothermal Synthesis, Structure, and Characterization of Cs2PbCl2(NO3)2,
    Inorganic Chemistry 48, 7368 (2009)

Band structure with spin-orbit coupling