Sn3Y5: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (experimental 2); experimental median -80.35 kJ/mol-atom (n = 2); Materials Project -74.299 kJ/mol-atom (mp-aaabghjo); OQMD -77.681 kJ/mol-atom (oqmd-31089).
Systems: Sn–Y
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -87.9 kJ/mol-atom ± 4.2 | Sn3Y5 | 298.15 | experimental | Calorimetric method | Sn–Y | [1] Tang 2012 cites Borsese 1980 doi | Table 2, p. 3, row 6 report | |
| -72.8 kJ/mol-atom ± 2.9 | Sn3Y5 | 298.15 | experimental | Calorimetric method | Sn–Y | [1] Tang 2012 cites Meschel 1996 doi | Table 2, p. 3, 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 |
|---|---|---|---|---|---|---|---|---|
| -87.9 | kJ/mol-atom | 4.2 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 4.2 | |||
| -72.8 | kJ/mol-atom | 2.9 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 |
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-aaabghjo | -74.299 | -0.770055 | P6_3/mcm | 0 | 0 | no |
| OQMD | oqmd-31089 | -77.681 | -0.805109 | P63/mcm | 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
- 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