• Formula : YCrB4
  • Space Group : Pbam (55)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 5.972
    b = 11.46
    c = 3.461
    α = 90.0
    β = 90.0
    γ = 90.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 148
  • Band gap = 0.0 eV
    Direct Gap = 0.209 eV
    Metallicity = 0.208
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Crystal structure of the compound Y Cr B4 and its anlalogs,
    Kristallografiya 15, 372 (1970)

Band structure with spin-orbit coupling