• Formula : ZrTlCuS3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.726
    b = 13.987
    c = 9.783
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 92
  • Band gap = 0.6218 eV
    Direct Gap = 0.636 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • scf.in - scf.out - bands.in - bands.out
  • Reference: ICSD Collection Code: 82560

Band structure with spin-orbit coupling