Figure 1.

Optimized crystal structure of CuXCN (X = S and Se). The blue, green, red, and orange spheres represent Cu, X, C, and N atoms, respectively. A bulk unit cell is enclosed in the black lines.

Optimized crystal structure of CuXCN (X = S and Se). The blue, green, red, and orange spheres represent Cu, X, C, and N atoms, respectively. A bulk unit cell is enclosed in the black lines.