Table 1 The stoichiometric formula, crystal structure, lattice information and total energy of the supercells of the following compounds
Compound | CRYSTAL STRUCTURE | SPACE-GROUP | LATTICE PARAMETERS | Total energy | |||||
|---|---|---|---|---|---|---|---|---|---|
a (Å) | b(Å) | c (Å) | α | β | γ | Ry | |||
Cu2Te | Hexagonal | P6/mmm (No. 191) | 8.608 | 8.608 | 17.05 | 90° | 90° | 120° | −4148.55 |
Cu1.99Ga0.01Te | Hexagonal | P6/mmm (No. 191) | 8.613 | 8.613 | 17.03 | 90° | 90° | 120° | −4104.73 |
Cu1.97Ga0.03Te | Hexagonal | P6/mmm (No. 191) | 8.618 | 8.618 | 17.08 | 90° | 90° | 120° | −4260.91 |
Cu1.95Ga0.05Te | Hexagonal | P6/mmm (No. 191) | 8.623 | 8.623 | 17.11 | 90° | 90° | 120° | −4430.52 |
Cu2Ga0.01Te1.99 | Hexagonal | P6/mmm (No. 191) | 8.611 | 8.611 | 17.01 | 90° | 90° | 120° | −4103.81 |
