• Formula : AgC4N3
  • Space Group : Ima2 (46)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 8.028
    b = 9.9637
    c = 6.2461
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 84
  • Band gap = 3.6159 eV
    Direct Gap = 3.621 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Negative area compressibility in silver(I) tricyanomethanide.,
    Chemical communications (Cambridge, England) 50, 5264 (2014)

Band structure with spin-orbit coupling