Table 7.
Thermodynamic data calculated by the DFT method and compared to literature data for ordered Al-buffonite (CaTi1/2Mg1/2AlSiO6)
| ΔfH298.15 (kJ/mol) | S 298.15 (J/mol/K) | |
|---|---|---|
| This study | − 3283.64 | 143.019 |
| Sack and Ghiorso (2017) | − 3283.83 | 143.745 |
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