Geometry

Info

ID:

6621

ICSD:

22074

Name:

Tricesium diiron(III) chloride

Comp.:

Cl9Cs3Fe2

Symm.:

P-3m1(164)

Latt.:

hexagonal

Spin:

9.265

Eg/Eg':

3.945/3.873 eV

me/mh:

-13.054/47.455

K-data

high symmetry path:

G - A - L - M - G - K - H - A

high symmetry points:

A: 0.0 0.0 0.5 G: 0.0 0.0 0.0 H: -0.333 0.667 0.5 K: -0.333 0.667 0.0 M: 0.0 0.5 0.0 L: 0.0 0.5 0.5

DOS

Bands