Geometry

Info

ID:

10663

ICSD:

242166

Name:

Molybdenum triiodide

Comp.:

I3Mo1

Symm.:

PmmnZ(59)

Latt.:

orthorhombic

Spin:

6.982

Eg/Eg':

0.746/0.698 eV

me/mh:

8.776/-32.267

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