Geometry

Info

ID:

5631

ICSD:

195376

Name:

Dicalcium copper iron trioxide sulfide

Comp.:

Ca2Cu1Fe1O3S1

Symm.:

 P4/nmmZ(129)

Latt.:

 tetragonal

Spin:

 9.690

Eg/Eg':

1.528/None eV

me/mh:

2.826/-9.643

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