• Formula : LiAsSe2
  • Space Group : P-1 (2)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.55073
    b = 5.58029
    c = 5.57706
    α = 92.72
    β = 90.8322
    γ = 91.516
  • Number of atoms per primitive cell = 8
    Total number of electrons per primitive cell = 40
  • Band gap = 0.0 eV
    Direct Gap = 0.097 eV
    Metallicity = 0.008
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study,
    Journal of the American Chemical Society 132, 3484 (2010)

Band structure with spin-orbit coupling