• Formula : TaAgS3
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.3755
    b = 14.0608
    c = 7.7486
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 84
  • Band gap = 0.0 eV
    Direct Gap = 0.019 eV
    Metallicity = 0.136
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The space group of Ag Ta S3,
    Journal of Solid State Chemistry 102, 283 (1993)

Band structure with spin-orbit coupling