• Formula : BeO
  • Space Group : P4_2/mnm (136)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 4.75
    b = 4.75
    c = 2.47
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 40
  • Band gap = 6.9696 eV
    Direct Gap = 6.970 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    The crystal structure of beta - beryllia,
    Acta Crystallographica (1,1948-23,1967) 18, 393 (1965)

Band structure with spin-orbit coupling