• Formula : BaZnCO3F2
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 4.8523
    b = 4.8523
    c = 9.854
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 116
  • Band gap = 5.0322 eV
    Direct Gap = 5.038 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Synthesis and crystal structure of Ba Zn (C O3) F2; revision of the structure of Ba Mn (C O3) F2,
    Solid State Sciences 4, 891 (2002)

Band structure with spin-orbit coupling