• Formula : BeSO8
  • Space Group : I4/mcm (140)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 8.02
    b = 8.02
    c = 10.75
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 116
  • Band gap = 0.0 eV
    Direct Gap = 0.002 eV
    Metallicity = 0.475
    Topological Z2 indices ν = (1;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Struktur des Berylliumsulfat-Tetrahydrates Be S O4 (H2 O)4 _cod_database_code 1010614,
    Zeitschrift fur Kristallographie 78, 16 (1931)

Band structure with spin-orbit coupling