• Formula : Mg3(BO3)2
  • Space Group : Pnnm (58)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.398
    b = 8.416
    c = 4.497
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 144
  • Band gap = 5.4059 eV
    Direct Gap = 5.724 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Verfeinerung der kristallstrukturen der isotypen verbindungen M3(BO3)2 mit M=Mg, Co und Ni (strukturtyp: kotoit) Locality: synthetic,
    Zeitschrift fur Kristallographie 166, 129 (1984)

Band structure with spin-orbit coupling