Loewdin atomic charge of M2CSx (M = Sc, Ti, Y, Zr and Hf, x = 1, 2).
| Material | C | S | M | Material | C | S | M |
|---|---|---|---|---|---|---|---|
| Sc2CS2 | −1.53 | −0.31/−0.85 | 1.32/1.46 | Sc2CS | −1.95 | −0.94 | 1.45/1.48 |
| Ti2CS2 | −1.73 | −0.56 | 1.42 | Ti2CS | −1.90 | −0.78 | 1.30/1.38 |
| Y2CS2 | −0.85 | −0.43/−0.10 | 0.75/0.63 | Y2CS | −0.91 | −0.46 | 0.67/0.70 |
| Zr2CS2 | −1.59 | −0.54 | 1.36 | Zr2CS | −1.63 | −0.69 | 1.28/1.30 |
| Hf2CS2 | −1.08 | −0.31 | 0.85 | Hf2CS | −1.02 | −0.42 | 0.70/0.73 |