• Formula : GaBO3
  • Space Group : R-3c (167)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 4.5659
    b = 4.5659
    c = 14.1764
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 10
    Total number of electrons per primitive cell = 68
  • Band gap = 4.3438 eV
    Direct Gap = 4.344 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Flux Growth and Crystal Structure Refinement of Calcite Type Borate GaBO3,
    Crystals 5, 252 (2015)

Band structure with spin-orbit coupling