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Energy of formation Ef for Mg/Ca substitution in the Ca1 and Ca2 positions.
| Mg Content | Ef/(nMg/Ca1), eV/f.u. | Ef/(nMg/Ca2), eV/f.u. | Ef/(nMg/Ca1-OH), eV/f.u. | Ef/(nMg/Ca2-OH), eV/f.u. | |
|---|---|---|---|---|---|
| n | x | ||||
| 0 | 0 | 0 | 0 | 0 | 0 |
| 1 | 0.125 | 0.11383 | 0.10233 | - | - |
| 2 | 0.25 | 0.10961 | 0.09742 | - | - |
| 4 | 0.5 | 0.1051 | 0.09624 * | 0.10165 | 0.09651 |
| 8 | 1 | 0.10128 | 0.10285 | - | - |
| 12 | 1.5 | 0.10592 | 0.10124 | - | - |
| 16 | 2 | 0.11545 | 0.10210 | 0.11078 | 0.10 |
* Bold italic indicates the energy minimum at Ca2.
