Cu6Sn5: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (experimental 2, model 2); experimental median -6.566 kJ/mol-atom (n = 2); Materials Project -1.267 kJ/mol-atom (mp-aaaaabvl); OQMD -5.877 kJ/mol-atom (oqmd-18303).
Systems: Cu–Sn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -7.033 kJ/mol-atom | η′ (Cu6Sn5_L) | 273 | experimental | Cu–Sn | [1] Li 2013 cites Gangulee 1973 doi | Table 3, p. 8, row 11 report | ||
| -6.1 kJ/mol-atom | η (Cu6Sn5_H) | 298.15 | experimental | Cu–Sn | [1] Li 2013 cites Flandorfer 2007 doi | Table 3, p. 8, row 13 report | ||
| -7.13 kJ/mol-atom | η' (Cu6Sn5_L) | 273 | model | Cu–Sn | [1] Li 2013 | Table 3, p. 8, row 12 report | ||
| -6.6 kJ/mol-atom | η (Cu6Sn5_H) | 298.15 | model | Cu–Sn | [1] Li 2013 | Table 3, p. 8, row 14 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 |
|---|---|---|---|---|---|---|---|---|
| -7.033 | kJ/mol-atom | 5.000e-4 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -6.1 | kJ/mol-atom | 5.000e-4 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -7.13 | kJ/mol-atom | 5.000e-5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -6.6 | kJ/mol-atom | 5.000e-4 | 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-aaaaabvl | -1.267 | -0.013134 | C2/c | 0.7775 | 0.0081 | no |
| OQMD | oqmd-18303 | -5.877 | -0.060906 | C2/c | 0.4977 | 0.0052 | 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
- D. Li, P. Franke, S. Fürtauer, D. Cupid, H. Flandorfer, The Cu–Sn phase diagram part II: New thermodynamic assessment, Intermetallics 34, 148-158 (2013). doi:10.1016/j.intermet.2012.10.010