Cu5Hf: enthalpy of formation
8 accepted literature formation-enthalpy value(s) (model 4, DFT 3, unspecified 1); OQMD -11.585 kJ/mol-atom (oqmd-1373519).
Systems: Cu–Hf
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -17.75 kJ/mol-atom | Cu5Hf | model | Cu–Hf | [1] Zhong 2013 cites Subramanian 1988 | Table 2, p. 7, row 30 report | |||
| -9.91 kJ/mol-atom | Cu5Hf | model | Cu–Hf | [1] Zhong 2013 cites Liang 2006 doi | Table 2, p. 7, row 31 report | |||
| -9.909 kJ/mol (basis unstated) | Cu5Hf | 298.15 | model | Cu–Hf | [2] Turchanin 2008 | Table 2, p. 6, row 2 report | ||
| -9.62 kJ/mol-atom | Cu5Hf | model | Cu–Hf | [1] Zhong 2013 cites Turchanin 2008 doi | Table 2, p. 7, row 32 report | |||
| -12.31 kJ/mol-atom | Cu5Hf | DFT | USPP-GGA F-P | Cu–Hf | [1] Zhong 2013 cites Ghosh 2007 doi | Table 2, p. 7, row 33 report | ||
| -11.99 kJ/mol-atom | Cu5Hf | 0 | DFT | USPP-GGA | Cu–Hf | [1] Zhong 2013 | Table 2, p. 7, row 34 report | |
| -11.69 kJ/mol-atom | Cu5Hf | 0 | DFT | PBE | Cu–Hf | [1] Zhong 2013 | Table 2, p. 7, row 35 report | |
| -17.75 kJ/mol (basis unstated) | Cu5Hf | 298.15 | unspecified | Cu–Hf | [2] Turchanin 2008 cites ref. 13 | Table 2, p. 6, 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 |
|---|---|---|---|---|---|---|---|---|
| -17.75 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -9.91 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -9.909 | kJ/mol (basis unstated) | 5.000e-4 | 23.4 (model_calculated, calibrated) | 23.4 | ||||
| -9.62 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -12.31 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 | ||||
| -11.99 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 | ||||
| -11.69 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 | ||||
| -17.75 | kJ/mol (basis unstated) | 5.000e-4 | 21 (unknown, calibrated) | 21 |
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 |
|---|---|---|---|---|---|---|---|
| OQMD | oqmd-1373519 | -11.585 | -0.120069 | F-43m | 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
- 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