• Formula : Ca3PCl3
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.683
    b = 5.683
    c = 5.683
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 56
  • Band gap = 1.8056 eV
    Direct Gap = 1.806 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Darstellung, Kristallstruktur und thermisches Verhalten der Calciumphosphidchloride Ca2-x P1-x Cl1+x (0< x< 0.18) und Ca3 P Cl3,
    Journal of the Less-Common Metals 124, 93 (1986)

Band structure with spin-orbit coupling