• Formula : Li2BeSiO4
  • Space Group : Pc (7)
    Centrosymmetric : False
    Dimensionality : 3D
  • Structure parameters
    a = 4.68
    b = 4.95
    c = 6.13
    α = 90.0
    β = 90.33
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 76
  • Band gap = 4.9988 eV
    Direct Gap = 4.999 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 liberite,
    Kexue Tongbao 17, 425 (1966)

Band structure with spin-orbit coupling