• Formula : CsAl(MoO4)2
  • Space Group : P-3m1 (164)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 5.551
    b = 5.551
    c = 8.037
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 88
  • Band gap = 4.0981 eV
    Direct Gap = 4.098 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    CsAl(MoO~4~)~2~,
    Acta Crystallographica, Section E 58, i119 (2002)

Band structure with spin-orbit coupling