• Formula : NaMgBO3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.01313
    b = 8.8007
    c = 5.52831
    α = 90.0
    β = 99.6962
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 80
  • Band gap = 3.7545 eV
    Direct Gap = 3.755 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Structure Determination of Novel Orthoborate NaMgBO3: A Promising Birefringent Crystal,
    Inorganic Chemistry 46, 5207 (2007)

Band structure with spin-orbit coupling