• Formula : Sr2CaWO6
  • Space Group : P2_1/c (14)
    Centrosymmetric : True
    Dimensionality : 1D
  • Structure parameters
    a = 5.8
    b = 5.813
    c = 8.207
    α = 90.0
    β = 89.966
    γ = 90.0
  • Number of atoms per primitive cell = 20
    Total number of electrons per primitive cell = 160
  • Band gap = 3.3236 eV
    Direct Gap = 3.434 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal growth and twinned crystal structure of Sr~2~CaWO~6~,
    Acta Crystallographica Section B 66, 109 (2010)

Band structure with spin-orbit coupling