• Formula : CsPbF3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.7748
    b = 4.7748
    c = 4.7748
    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 = 1.5049 eV
    Direct Gap = 1.505 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    A low-temperature structural phase transition in Cs Pb F3,
    Journal of Physics: Condensed Matter 13, 5077 (2001)

Band structure with spin-orbit coupling