• Formula : Ca3PN
  • Space Group : Pm-3m (221)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.73
    b = 4.73
    c = 4.73
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 5
    Total number of electrons per primitive cell = 40
  • Band gap = 0.8179 eV
    Direct Gap = 0.818 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis, structure, and properies of anti-perovskite nitrides Ca3 M N, M= P, As, Sb, Bi, Ge, Sn, and Pb,
    Journal of Solid State Chemistry 96, 415 (1992)

Band structure with spin-orbit coupling