• Formula : Mg2B2O5
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 6.149
    b = 9.221
    c = 3.121
    α = 90.29
    β = 92.23
    γ = 104.3
  • Number of atoms per primitive cell = 18
    Total number of electrons per primitive cell = 112
  • Band gap = 5.3176 eV
    Direct Gap = 5.396 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Triclinic Mg~2~B~2~O~5~,
    Acta Crystallographica Section C 51, 351 (1995)

Band structure with spin-orbit coupling