CoZr3: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 1, model 2); Materials Project -20.331 kJ/mol-atom (mp-aaaabthr); OQMD -20.793 kJ/mol-atom (oqmd-29536).
Systems: Co–Zr
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -22.44 per mol-atom | CoZr3 | 298.15 | experimental | Co–Zr | [1] Zhou 2021 cites Ohodnicki 2008 doi | Table 3, p. 5, row 25 report | ||
| -23.01 kJ/mol-atom | CoZr3 | 298.15 | model | Co–Zr | [1] Zhou 2021 | Table 3, p. 5, row 26 report | ||
| -18.899 kJ/mol-atom | CoZr3 | 298.15 | model | Co–Zr | [2] Durga 2010 | Table 5, p. 5, row 64 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 |
|---|---|---|---|---|---|---|---|---|
| -22.44 | per mol-atom | 5.000e-4 | unit 'per mol-atom' not convertible to kJ/mol-atom | unit 'per mol-atom' not convertible to kJ/mol-atom | ||||
| -23.01 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -18.899 | 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-aaaabthr | -20.331 | -0.210712 | Cmcm | 0 | 0 | no |
| OQMD | oqmd-29536 | -20.793 | -0.215501 | Cmcm | -0 | -0 | 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
- 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
- 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