Geometry

Info

ID:

5355

ICSD:

251820

Name:

Calcium iron oxysulfide

Comp.:

Ca1Fe1O1S1

Symm.:

 P63mc(186)

Latt.:

 hexagonal

Spin:

 7.735

Eg/Eg':

2.511/None eV

me/mh:

2.058/-3.373

K-data

high symmetry path:

G - A - L - M - G - K - H - A

high symmetry points:

A: 0.0 0.0 0.5 G: 0.0 0.0 0.0 H: -0.333 0.667 0.5 K: -0.333 0.667 0.0 M: 0.0 0.5 0.0 L: 0.0 0.5 0.5

DOS

Bands