Structural and Electronic Properties of Qatranaite

Table 1

Lattice parameters of qatranaite estimated with the LDA and GGA and compared with the measured values.

Parameters	LDA	GGA	Exp. [7]
a (Å)	6.388	6.652	6.389
b (Å)	10.720	11.286	10.969
c (Å)	5.960	6.081	5.759
β (°)	104.05	102.52	101.95