• Formula : LiAsO3
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 10.18
    b = 9.43
    c = 5.25
    α = 90.0
    β = 110.53
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 104
  • Band gap = 3.7525 eV
    Direct Gap = 3.801 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Die Kristallstruktur von Lithiumpolyarsenat (Li As O3)x,
    Acta Crystallographica (1,1948-23,1967) 9, 87 (1956)

Band structure with spin-orbit coupling