• Formula : Mg3B(OF)3
  • Space Group : P6_3/m (176)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.827
    b = 8.827
    c = 3.085
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 144
  • Band gap = 5.6931 eV
    Direct Gap = 5.716 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Refinement of the crystal structure of fluoborite, Mg3(F,OH)3(BO3) Locality: Nocera, Italy,
    Tschermaks Mineralogische und Petrographische Mitteilungen 21, 94 (1974)

Band structure with spin-orbit coupling