• Formula : CsC3(SeN)3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.969
    b = 21.156
    c = 5.593
    α = 90.0
    β = 98.84
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 108
  • Band gap = 1.9235 eV
    Direct Gap = 2.016 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 4101

Band structure with spin-orbit coupling