• Formula : Zn4B6O13
  • Space Group : I-43m (217)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 7.84
    b = 7.84
    c = 7.84
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 23
    Total number of electrons per primitive cell = 144
  • Band gap = 3.3838 eV
    Direct Gap = 3.384 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Estructura del metaborato de zinc Zn4 O (B O2)6,
    Anales de la Real Sociedad Espanola de Fisica y Quimica. Serie A: Fisica 57, 263 (1961)

Band structure with spin-orbit coupling