Prediction of a New Phase of Cu_xS near Stoichiometric Composition

Table 3

DFT optimized lattice parameters for Cu_1.98S models are listed.

Structure	(Å)	(Å)	(Å)	(°)	(°)	(°)
Low chalcocite (Cu1.98S)	15.01	11.99	13.23	90	116	90
Acanthite like (Cu1.98S)	12.07	14.37	13.69	90	89	90