Geometry

Info

ID:

13251

ICSD:

100194

Name:

Dinickel diphosphate(V)

Comp.:

Ni2O7P2

Symm.:

 P121/a1(14)

Latt.:

 monoclinic

Spin:

 7.867

Eg/Eg':

4.887/4.656 eV

me/mh:

-76.508/-123.111

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