• Formula : MgB2
  • Space Group : P6/mmm (191)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 3.0823
    b = 3.0823
    c = 3.51461
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 3
    Total number of electrons per primitive cell = 16
  • Band gap = 0.0 eV
    Direct Gap = 0.000 eV
    Metallicity = 0.642
    Topological Z2 indices ν = (0;001)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Lattice properties of Mg B2 versus temperature and pressure,
    Physical Review, Serie 3. B - Condensed Matter (18,1978-) 63, 2245221 (2001)

Band structure with spin-orbit coupling