• Formula : AgN3
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.07557
    b = 6.16629
    c = 6.5729
    α = 90.0
    β = 114.1924
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 104
  • Band gap = 1.6308 eV
    Direct Gap = 1.831 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal Structure and Chemical Bonding of the High-Temperature Phase of AgN3,
    Inorganic Chemistry 46, 907 (2007)

Band structure with spin-orbit coupling