• Formula : Cd3PCl3
  • Space Group : P-3 (147)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 7.633
    b = 7.633
    c = 7.133
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 124
  • Band gap = 2.0234 eV
    Direct Gap = 2.170 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Etude structurale des composes Cd3 Y X3 (Y=As, P, X=Cl, Br, I),
    Revue de Chimie Minerale 18, 43 (1981)

Band structure with spin-orbit coupling