• Formula : ZnB4O7
  • Space Group : Cmcm (63)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.85
    b = 6.489
    c = 5.173
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 132
  • Band gap = 5.6691 eV
    Direct Gap = 5.869 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Multianvil high-pressure/high-temperature preparation, crystal structure, and properties of the new oxoborate beta-Zn B4 O7,
    Solid State Sciences 5, 281 (2003)

Band structure with spin-orbit coupling