• Formula : Zn2NCl
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 6.1241
    b = 7.3885
    c = 5.9362
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 144
  • Band gap = 2.0638 eV
    Direct Gap = 2.072 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 425734

Band structure with spin-orbit coupling