• Formula : Mg3BN3
  • Space Group : Pmmm (47)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.0933
    b = 3.1336
    c = 7.7005
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 7
    Total number of electrons per primitive cell = 48
  • Band gap = 0.0 eV
    Direct Gap = 0.006 eV
    Metallicity = 0.131
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure of a high-pressure polymorph of Mg~3~BN~3~ determined from X-ray powder data,
    Acta Crystallographica Section B 49, 478 (1993)

Band structure with spin-orbit coupling