Cu8Hf3: enthalpy of formation
8 accepted literature formation-enthalpy value(s) (model 4, DFT 3, unspecified 1); Materials Project -16.068 kJ/mol-atom (mp-aaaaakwv); OQMD -15.567 kJ/mol-atom (oqmd-32345).
Systems: Cu–Hf
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -192.72 kJ/mol-atom | Cu8Hf3 | model | Cu–Hf | [1] Zhong 2013 cites Subramanian 1988 | Table 2, p. 7, row 8 report | |||
| -13.629 kJ/mol (basis unstated) | Cu8Hf3 | 298.15 | model | Cu–Hf | [2] Turchanin 2008 | Table 2, p. 6, row 8 report | ||
| -13.6 kJ/mol-atom | Cu8Hf3 | model | Cu–Hf | [1] Zhong 2013 cites Liang 2006 doi | Table 2, p. 7, row 9 report | |||
| -13.55 kJ/mol-atom | Cu8Hf3 | model | Cu–Hf | [1] Zhong 2013 cites Turchanin 2008 doi | Table 2, p. 7, row 10 report | |||
| -17.27 kJ/mol-atom | Cu8Hf3 | DFT | USPP-GGA F-P | Cu–Hf | [1] Zhong 2013 cites Ghosh 2007 doi | Table 2, p. 7, row 11 report | ||
| -16.74 kJ/mol-atom | Cu8Hf3 | 0 | DFT | USPP-GGA | Cu–Hf | [1] Zhong 2013 | Table 2, p. 7, row 12 report | |
| -15.22 kJ/mol-atom | Cu8Hf3 | 0 | DFT | PBE | Cu–Hf | [1] Zhong 2013 | Table 2, p. 7, row 13 report | |
| -192.72 kJ/mol (basis unstated) | Cu8Hf3 | 298.15 | unspecified | Cu–Hf | [2] Turchanin 2008 cites ref. 13 | Table 2, p. 6, row 7 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 |
|---|---|---|---|---|---|---|---|---|
| -192.72 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -13.629 | kJ/mol (basis unstated) | 5.000e-4 | 27.3 (model_calculated, calibrated) | 27.3 | ||||
| -13.6 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -13.55 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -17.27 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 | ||||
| -16.74 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 | ||||
| -15.22 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 | ||||
| -192.72 | kJ/mol (basis unstated) | 5.000e-4 | 24.5 (unknown, calibrated) | 24.5 |
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-aaaaakwv | -16.068 | -0.166531 | Pnma | 0 | 0 | no |
| OQMD | oqmd-32345 | -15.567 | -0.161346 | Pnma | 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
- Yu Zhong, Arkapol Saengdeejing, Laszlo Kecskes, Bradley Klotz, Zi-Kui Liu, Experimental and computational studies of the Cu–Hf binary system, Acta Materialia 61, 660-669 (2013). doi:10.1016/j.actamat.2012.10.014
- M. A. Turchanin, P. G. Agraval, Thermodynamic assessment of the copper-hafnium system, Powder Metall Met Ceram 47, 223-233 (2008). doi:10.1007/s11106-008-9008-4