• Formula : As(CN)3
  • Space Group : C2 (5)
    Centrosymmetric : False
    Dimensionality : 1D
  • Structure parameters
    a = 9.19
    b = 6.9
    c = 8.92
    α = 90.0
    β = 101.2
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 64
  • Band gap = 4.5336 eV
    Direct Gap = 4.574 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The Crystal and Molecular Structure of Arsenic Tricyanide,
    Acta Crystallographica (1,1948-23,1967) 16, 113 (1963)

Band structure with spin-orbit coupling