Ga6Gd: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (model 4); Materials Project -31.251 kJ/mol-atom (mp-aaackwju); OQMD -31.82 kJ/mol-atom (oqmd-1484077).
Systems: Ga–Gd
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -36 kJ/mol-atom | Ga6Gd | model | Ga–Gd | [1] Boukideur 2020 | Table 4, p. 4, row 2 report | |||
| -31.514 kJ/mol-atom | Ga6Gd | 298.15 | model | Ga–Gd | [2] Tamim 2023 | Table 2, p. 8, row 19 report | ||
| -30.14 kJ/mol-atom | Ga6Gd | 298.15 | model | Miedema | Ga–Gd | [2] Tamim 2023 cites De 1988 | Table 2, p. 8, row 18 report | |
| -30.14 kJ/mol-atom | Ga6Gd | model | Prediction optimization | Ga–Gd | [1] Boukideur 2020 cites De 2014 | Table 4, p. 4, row 1 report |
Uncertainty budget
Components kept separate, in the value's unit (literature SCHEMA.md, UNCERTAINTY_CALIBRATION.md): effective = max(sqrt(max(printed, reading, method)^2 + composition^2 + conversion^2), scatter). The method floor is the robust between-study scatter of the method class in ORCHID (calibrated) or a documented prior; printed values and printed uncertainties are unchanged.
| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---|---|---|---|---|---|---|---|---|
| -36 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -31.514 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -30.14 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -30.14 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 |
DFT formation energies
Lowest-energy entries at this composition. Materials Project and OQMD use different energy references and are never averaged. 1 eV/atom = 96.485 kJ/mol-atom.
| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---|---|---|---|---|---|
| Materials Project | mp-aaackwju | -31.251 | -0.323897 | P4/nbm | 0 | 0 | no |
| OQMD | oqmd-1484077 | -31.82 | -0.329792 | P4/nbm | 0 | 0 | yes |
DFT sources: A. Jain et al., Commentary: The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002. doi:10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501-1509; S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010. doi:10.1007/s11837-013-0755-4 (CC BY 4.0);
Sources
- M. AiT Boukideur, N. Selhaoui, F.Z. chrifi Alaoui, A. Iddaoudi, K. Achgar, Thermodynamic modeling of the Ga-Gd binary system, Materials Today: Proceedings 24, 71-75 (2020). doi:10.1016/j.matpr.2019.07.598
- Rkia Tamim, Olivier Rapaud, Rémy Boulesteix, Alexandre Maître, Thermodynamic assessment of the Ga–Gd, Ga–Nb and Gd–Nb binary phase diagrams towards the Ga–Gd–Nb system, Calphad 82, 102596 (2023). doi:10.1016/j.calphad.2023.102596