Co23Zr6: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (experimental 2, model 2); experimental median -29.8 kJ/mol-atom (n = 1); Materials Project -21.687 kJ/mol-atom (mp-aaaabtft); OQMD -13.87 kJ/mol-atom (oqmd-29538).
Systems: Co–Zr
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -29.8 kJ/mol-atom ± 1.5 | Co23Zr6 | 1596 | experimental | Co–Zr | [1] Durga 2010 cites Gachon 1983 doi | Table 5, p. 5, row 7 report | ||
| -29.8 per mol-atom ± 1500 | Co23Zr6 | 1596 | experimental | Co–Zr | [2] Zhou 2021 cites Gachon 1983 doi | Table 3, p. 5, row 2 report | ||
| -27.909 kJ/mol-atom | Co23Zr6 | 1596 | model | Co–Zr | [1] Durga 2010 | Table 5, p. 5, row 8 report | ||
| -21.641 kJ/mol-atom | Co23Zr6 | 298.15 | model | Co–Zr | [1] Durga 2010 | Table 5, p. 5, row 46 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 |
|---|---|---|---|---|---|---|---|---|
| -29.8 | kJ/mol-atom | 1.5 | 5.000e-4 | 3.5 (unknown, calibrated) | 3.5 | |||
| -29.8 | per mol-atom | 1500 | 5.000e-4 | unit 'per mol-atom' not convertible to kJ/mol-atom | 1500 | |||
| -27.909 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -21.641 | kJ/mol-atom | 5.000e-5 | 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-aaaabtft | -21.687 | -0.22477 | Fm-3m | 0 | 0 | no |
| OQMD | oqmd-29538 | -13.87 | -0.143752 | Fm-3m | 5.3715 | 0.0557 | no |
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
- A. Durga, K.C. Hari Kumar, Thermodynamic optimization of the Co–Zr system, Calphad 34, 200-205 (2010). doi:10.1016/j.calphad.2010.02.006
- Chenyang Zhou, Hang Wang, Thermodynamic Descriptions of the Co–Zr and Co–Fe–Zr Systems, J. Phase Equilib. Diffus. 42, 77-90 (2021). doi:10.1007/s11669-020-00859-5