• Formula : CsC2N5
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.297
    b = 11.04
    c = 6.983
    α = 90.0
    β = 120.31
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 84
  • Band gap = 4.5738 eV
    Direct Gap = 4.606 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation, Characterization, X-ray Crystal Structure, and Energetics of Cesium 5-Cyano-1,2,3,4-Tetrazolate: Cs[NCCNNNN],
    Inorganic Chemistry 39, 1840 (2000)

Band structure with spin-orbit coupling