• Formula : MgB9N
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.496
    b = 5.496
    c = 20.0873
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 22
    Total number of electrons per primitive cell = 84
  • Band gap = 1.6873 eV
    Direct Gap = 1.742 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    MgNB~9~, a new magnesium nitridoboride,
    Acta Crystallographica Section C 58, i95 (2002)

Band structure with spin-orbit coupling