• Formula : LiAs
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.79
    b = 5.24
    c = 10.7
    α = 90.0
    β = 117.4
    γ = 90.0
  • Number of atoms per primitive cell = 16
    Total number of electrons per primitive cell = 64
  • Band gap = 0.4721 eV
    Direct Gap = 0.668 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Second edition. Interscience Publishers, New York, New York,
    Crystal Structures 1, 85 (1963)

Band structure with spin-orbit coupling