Geometry

Info

ID:

13519

ICSD:

659226

Name:

Zirconium oxide (1/2)

Comp.:

O2Zr1

Symm.:

 P121/c1(14)

Latt.:

 monoclinic

Spin:

 0.000

Eg/Eg':

3.809/3.776 eV

me/mh:

18.417/-39.073

K-data

high symmetry path:

G - Z - C - Y - G - B - D - E0 - A0 - Y

high symmetry points:

G: 0.0 0.0 0.0 C: 0.5 0.5 0.0 B: 0.0 0.0 0.5 D: 0.0 0.5 0.5 A0: 0.5 0.0 0.5 Y: 0.5 0.0 0.0 Z: 0.0 0.5 0.0 E0: 0.5 0.5 0.5

DOS

Bands