• Formula : K2ZnBr4
  • Space Group : P2_1/m (11)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 7.2
    b = 7.477
    c = 9.144
    α = 90.0
    β = 108.95
    γ = 90.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 116
  • Band gap = 3.6748 eV
    Direct Gap = 3.675 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure determination of K~2~ZnBr~4~ at 291 and 144 K,
    Acta Crystallographica Section C 49, 946 (1993)

Band structure with spin-orbit coupling