Geometry

Info

ID:

5290

ICSD:

96556

Name:

Calcium iron(III) dioxide chloride

Comp.:

Ca1Cl1Fe1O2

Symm.:

C12/m1(12)

Latt.:

monoclinic

Spin:

19.308

Eg/Eg':

5.043/4.481 eV

me/mh:

19.912/-9.342

K-data

high symmetry path:

G - Y - V - G - A - M - L - V

high symmetry points:

A: 0.0 0.0 0.5 G: 0.0 0.0 0.0 M: 0.5 0.5 0.5 L: 0.5 0.0 0.5 V: 0.5 0.0 0.0 Y: 0.5 0.5 0.0

DOS

Bands