Sn4Y5: enthalpy of formation
1 accepted literature formation-enthalpy value(s) (experimental 1); experimental median -69.3 kJ/mol-atom (n = 1); Materials Project -75.21 kJ/mol-atom (mp-aaacqmig); OQMD -79.694 kJ/mol-atom (oqmd-2053253).
Systems: Sn–Y
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -69.3 kJ/mol-atom ± 6.5 | Sn4Y5 | 298.15 | experimental | Calorimetric method and/or emf measurements | Sn–Y | [1] Tang 2012 cites Witusiewicz 1997 doi | Table 2, p. 3, row 3 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 |
|---|---|---|---|---|---|---|---|---|
| -69.3 | kJ/mol-atom | 6.5 | 0.05 | 4.6 (emf, cleaned_below_threshold) | 6.5 |
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-aaacqmig | -75.21 | -0.779502 | Pnma | 0 | 0 | no |
| OQMD | oqmd-2053253 | -79.694 | -0.825976 | Pnma | 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
- Cai Tang, Biao Hu, Yong Du, Dongdong Zhao, Peng Zhou, Feng Zheng et al., Thermodynamic modeling of the Hf–Sn and Sn–Y systems, Calphad 39, 91-96 (2012). doi:10.1016/j.calphad.2012.09.003