Geometry

Info

ID:	2334
ICSD:	188039
Name:	Dicalcium borate chloride
Comp.:	B1Ca2Cl1O3
Symm.:	P121/c1(14)
Latt.:	monoclinic
Spin:	0.000
E_g/E_g':	5.141/5.043 eV
m_e/m_h:	79.829/-120.582

K-data

high symmetry path:

G - Z - C - Y - G - B - D - E0 - A0 - Y

high symmetry points:

G: 0.0 0.0 0.0 C: 0.5 0.5 0.0 B: 0.0 0.0 0.5 D: 0.0 0.5 0.5 A0: 0.5 0.0 0.5 Y: 0.5 0.0 0.0 Z: 0.0 0.5 0.0 E0: 0.5 0.5 0.5

DOS

Bands