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Jmol._Canvas2D (Jmol) "jmolApplet0"
[x]
labels
unit cell
Formula : ZrS
2
Space Group :
P-3m1 (164)
Centrosymmetric : True
Dimensionality : 2D
Structure parameters
a = 3.63
b = 3.63
c = 5.85
α = 90.0
β = 90.0
γ = 120.0
Number of atoms per primitive cell = 3
Total number of electrons per primitive cell = 16
Band gap = 0.535 eV
Direct Gap = 1.254 eV
Metallicity = 0.000
Topological Z2 indices ν = (0;000)
cif file
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scf.in
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scf.out
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bands.in
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bands.out
Reference:
Band structure with spin-orbit coupling