Geometry

Info

ID:

12744

ICSD:

87181

Name:

Sodium peroxide - IV

Comp.:

Na1O2

Symm.:

 Pnnm(58)

Latt.:

 orthorhombic

Spin:

 1.648

Eg/Eg':

4.841/4.834 eV

me/mh:

94.197/-1208.080

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