• Formula : Ca3AsN
  • Space Group : Pnma (62)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 6.7159
    b = 6.711
    c = 9.5198
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 0.8756 eV
    Direct Gap = 0.876 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The structural distorsion of the anti-perovskite nitride Ca~3~AsN,
    Journal of Solid State Chemistry 96, 426 (1992)

Band structure with spin-orbit coupling