Geometry

Info

ID:

4984

ICSD:

27421

Name:

Barium calcium carbonate

Comp.:

C2Ba1Ca1O6

Symm.:

 P63mc(186)

Latt.:

 hexagonal

Spin:

 0.018

Eg/Eg':

0.272/0.181 eV

me/mh:

-24.463/12.886

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