Sn3Yb: enthalpy of formation
7 accepted literature formation-enthalpy value(s) (experimental 2, model 4, DFT 1); experimental median -46.034 kJ/mol-atom (n = 2); OQMD -49.687 kJ/mol-atom (oqmd-18138).
Systems: Sn–Yb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -48.002 kJ/mol-atom | YbSn3 | 298.15 | experimental | Experimental | Sn–Yb | [1] Kali-Ali 2017 cites Palenzona 1973 doi | Table 2, p. 4, row 38 report | |
| -44.066 kJ/mol-atom | YbSn3 | 294 | experimental | Experimental | Sn–Yb | [1] Kali-Ali 2017 cites Colinet 1970 | Table 2, p. 4, row 37 report | |
| -42.2 kJ/mol-atom | YbSn3 | model | Calphad | Sn–Yb | [1] Kali-Ali 2017 | Table 2, p. 4, row 35 report | ||
| -41.797 kJ/mol-atom | YbSn3 | model | Calphad | Sn–Yb | [1] Kali-Ali 2017 cites Idbenali 2011 doi | Table 2, p. 4, row 36 report | ||
| -41.6 kJ/mol-atom ± 8.5 | YbSn3 | model | Vs. rR^-3 | Sn–Yb | [1] Kali-Ali 2017 cites Witusiewicz 1997 doi | Table 2, p. 4, row 40 report | ||
| -37 kJ/mol-atom ± 3.8 | YbSn3 | model | Vs. N | Sn–Yb | [1] Kali-Ali 2017 cites Witusiewicz 1997 doi | Table 2, p. 4, row 39 report | ||
| -42.219 kJ/mol-atom | YbSn3 | 0 | DFT | Ab-initio | Sn–Yb | [1] Kali-Ali 2017 | Table 2, p. 4, row 34 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 |
|---|---|---|---|---|---|---|---|---|
| -48.002 | kJ/mol-atom | 5.000e-4 | 4.1 (experimental_unspecified, cleaned_below_threshold) | 4.1 | ||||
| -44.066 | kJ/mol-atom | 5.000e-4 | 4.1 (experimental_unspecified, cleaned_below_threshold) | 4.1 | ||||
| -42.2 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -41.797 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -41.6 | kJ/mol-atom | 8.5 | 0.05 | 3.9 (model_calculated, calibrated) | 8.5 | |||
| -37 | kJ/mol-atom | 3.8 | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | |||
| -42.219 | kJ/mol-atom | 5.000e-4 | 8.395 (dft, calibrated) | 8.395 |
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-18138 | -49.687 | -0.514967 | Pm-3m | 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
- F. Kali-Ali, Y. Djaballah, S. Triaa, Ş. Uğur, A. Belgacem-Bouzida, M. Drir et al., Ab-Initio Calculations and Thermodynamic Description of the Yb-Cd and Yb-Sn Systems, J. Phase Equilib. Diffus. 38, 665-675 (2017). doi:10.1007/s11669-017-0588-x