• Formula : Mg3BN3
  • Space Group : P6_3/mmc (194)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 3.54453
    b = 3.54453
    c = 16.03529
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 14
    Total number of electrons per primitive cell = 96
  • Band gap = 1.5131 eV
    Direct Gap = 1.513 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Determination of Mg3 B N3 structure from powder diffraction data by entropy maximization,
    Research Laboratory on Engineering Materials, Tokyo Institute of Technology: Report 19, 29 (1994)

Band structure with spin-orbit coupling