• Formula : LiSb3O8
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 10.2578
    b = 4.7063
    c = 5.6017
    α = 90.0
    β = 96.467
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 132
  • Band gap = 0.0 eV
    Direct Gap = 1.308 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Li Sb3 O8: the first tetrarutile structure,
    Chemical Communications 2000, 1951 (2000)

Band structure with spin-orbit coupling