• Formula : HfAg2S3
  • Space Group : Cmce (64)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 11.4579
    b = 6.6275
    c = 12.7739
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 208
  • Band gap = 1.0678 eV
    Direct Gap = 1.340 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structures and ionic conductivities of new silver hafnium sulfides,
    Journal of Alloys Compd. 219, 55 (1995)

Band structure with spin-orbit coupling