Geometry

Info

ID:

3861

ICSD:

69385

Name:

Tricopper bismuth bis(selenate(IV)) dioxide chloride

Comp.:

Bi1Cl1Cu3O8Se2

Symm.:

PmmnZ(59)

Latt.:

orthorhombic

Spin:

1.899

Eg/Eg':

0.778/0.686 eV

me/mh:

101.761/-118.249

K-data

high symmetry path:

G - Z - T - Y - S - R - U - X - G - Y

high symmetry points:

G: 0.0 0.0 0.0 S: -0.5 0.5 0.0 R: -0.5 0.5 0.5 U: 0.0 0.5 0.5 T: -0.5 0.0 0.5 Y: -0.5 0.0 0.0 X: 0.0 0.5 0.0 Z: 0.0 0.0 0.5

DOS

Bands