• Formula : CsPbCl3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.605
    b = 5.605
    c = 5.605
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 44
  • Band gap = 0.6886 eV
    Direct Gap = 0.689 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    High-resolution studies of cubic Perovskites by elastic neutron diffraction II - Sr Ti O3, K Mn F3, Rb Ca F3 and Cs Pb Cl3,
    Journal of Physics C 14, 1713 (1981)

Band structure with spin-orbit coupling