• Formula : BaZnSO
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.9619
    b = 12.8541
    c = 6.1175
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 68
  • Band gap = 2.2859 eV
    Direct Gap = 2.344 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Vertex-Linked ZnO2S2 Tetrahedra in the Oxysulfide BaZnOS: a New Coordination Environment for Zinc in a Condensed Solid,
    Inorganic Chemistry 44, 9092 (2005)

Band structure with spin-orbit coupling