Geometry

Info

ID:

5259

ICSD:

251426

Name:

Lithium tetracyanoethylene

Comp.:

C6Li1N4

Symm.:

P12/c1(13)

Latt.:

monoclinic

Spin:

1.164

Eg/Eg':

2.615/2.571 eV

me/mh:

-181.707/-171.532

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