• Formula : CsYZnTe3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.3864
    b = 16.7115
    c = 11.6102
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 100
  • Band gap = 1.1521 eV
    Direct Gap = 1.152 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Syntheses, Structure, Some Band Gaps, and Electronic Structures of CsLnZnTe3 (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y),
    Inorganic Chemistry 43, 7735 (2004)

Band structure with spin-orbit coupling