Ni21Zr8: enthalpy of formation
6 accepted literature formation-enthalpy value(s) (experimental 1, model 3, DFT 2); experimental median -45 kJ/mol-atom (n = 1); Materials Project -41.892 kJ/mol-atom (mp-aaaabstw); OQMD -42.642 kJ/mol-atom (oqmd-24762).
Systems: Ni–Zr
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -45 kJ/mol-atom ± 4 | Ni21Zr8 | 298.15 | experimental | experimental | Ni–Zr | [1] Jana 2020 cites Spit 1980 doi | Table 6, p. 7, row 28 report | |
| -47.443 kJ/mol-atom | Ni21Zr8 | model | Ni–Zr | [1] Jana 2020 | Table 6, p. 7, row 32 report | |||
| -42.821 kJ/mol-atom | Ni21Zr8 | model | empirical | Ni–Zr | [1] Jana 2020 cites Zhang 2007 doi | Table 6, p. 7, row 30 report | ||
| -42.235 kJ/mol-atom | Ni21Zr8 | model | Ni–Zr | [1] Jana 2020 | Table 6, p. 7, row 33 report | |||
| -47.655 kJ/mol-atom | Ni21Zr8 | DFT | DFT | Ni–Zr | [1] Jana 2020 cites Du 2014 doi | Table 6, p. 7, row 29 report | ||
| -41.392 kJ/mol-atom | Ni21Zr8 | DFT | DFT | Ni–Zr | [1] Jana 2020 cites Kirklin | Table 6, p. 7, row 31 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 |
|---|---|---|---|---|---|---|---|---|
| -45 | kJ/mol-atom | 4 | 5.000e-5 | 4.1 (experimental_unspecified, cleaned_below_threshold) | 4.1 | |||
| -47.443 | kJ/mol-atom | 5.000e-5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -42.821 | kJ/mol-atom | 5.000e-5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -42.235 | kJ/mol-atom | 5.000e-5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -47.655 | kJ/mol-atom | 5.000e-5 | 3.929 (dft, calibrated) | 3.929 | ||||
| -41.392 | kJ/mol-atom | 5.000e-5 | 3.929 (dft, calibrated) | 3.929 |
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-aaaabstw | -41.892 | -0.434186 | P-1 | 2.3144 | 0.024 | no |
| OQMD | oqmd-24762 | -42.642 | -0.441956 | P-1 | 2.2947 | 0.0238 | 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
- Asmita Jana, Soumya Sridar, Suzana G. Fries, Thomas Hammerschmidt, K.C. Hari Kumar, Thermodynamic modelling of the Ni–Zr system, Intermetallics 116, 106640 (2020). doi:10.1016/j.intermet.2019.106640