• Formula : ZnGeN2
  • Space Group : Pna2_1 (33)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 5.454
    b = 6.441
    c = 5.194
    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 = 1.8898 eV
    Direct Gap = 1.890 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Groupe spatial et ordre des atomes de zinc et de germanium dans Zn Ge N2,
    Materials Research Bulletin 8, 1049 (1973)

Band structure with spin-orbit coupling