• Formula : CsC2N3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 9.385
    b = 12.702
    c = 8.261
    α = 90.0
    β = 110.94
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 128
  • Band gap = 4.6862 eV
    Direct Gap = 4.686 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 249791

Band structure with spin-orbit coupling