• Formula : CsAg3Se2
  • Space Group : C2/m (12)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 16.742
    b = 4.441
    c = 9.097
    α = 90.0
    β = 112.61
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 108
  • Band gap = 0.1996 eV
    Direct Gap = 0.200 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Ternaere Selenide des Silbers,
    Journal of the Less-Common Metals 60, 5 (1978)

Band structure with spin-orbit coupling