• Formula : ZnCN2
  • Space Group : I-42d (122)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.8047
    b = 8.8047
    c = 5.4329
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 3.5423 eV
    Direct Gap = 3.901 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Zinc cyanamide, Zn(CN~2~),
    Acta Crystallographica Section C 57, 347 (2001)

Band structure with spin-orbit coupling