Geometry

Info

ID:

3905

ICSD:

54191

Name:

Tricopper bismuth bis(selenate(IV)) dioxide iodide

Comp.:

Bi1Cu3I1O8Se2

Symm.:

PmmnZ(59)

Latt.:

orthorhombic

Spin:

5.667

Eg/Eg':

2.468/2.336 eV

me/mh:

38.687/-30.510

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