• Formula : Ba3Zr2S7
  • Space Group : I4/mmm (139)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.9983
    b = 4.9983
    c = 25.502
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 0.4227 eV
    Direct Gap = 0.556 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structural reinvestigation of Ba~3~Zr~2~S~7~ by single-crystal X-ray diffraction,
    Acta Crystallographica Section C 50, 161 (1994)

Band structure with spin-orbit coupling