Geometry

Info

ID:

5614

ICSD:

96557

Name:

Dicalcium iron(III) trioxide chloride

Comp.:

Ca2Cl1Fe1O3

Symm.:

 P4/nmmZ(129)

Latt.:

 tetragonal

Spin:

 9.695

Eg/Eg':

4.271/2.566 eV

me/mh:

1.820/-2.741

K-data

high symmetry path:

G - X - M - G - Z - R - A - Z

high symmetry points:

A: 0.5 0.5 0.5 G: 0.0 0.0 0.0 M: 0.5 0.5 0.0 R: 0.0 0.5 0.5 X: 0.0 0.5 0.0 Z: 0.0 0.0 0.5

DOS

Bands