Ce3Sn7: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (model 1, DFT 2); Materials Project -56.75 kJ/mol-atom (mp-aaaabqay); OQMD -63.654 kJ/mol-atom (oqmd-11847).
Systems: Ce–Sn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -62.19 kJ/mol-atom | Ce3Sn7 | 289 | model | Ce–Sn | [1] Dong 2013 | Table 4, p. 4, row 38 report | ||
| -73.449 kJ/mol-atom | Ce3Sn7 | 0 | DFT | first-principles calculation | Ce–Sn | [2] Li 2013 | Table 1, p. 3, row 12 report | |
| -60.02 kJ/mol-atom | Ce3Sn7 | 0 | DFT | Ce–Sn | [1] Dong 2013 | Table 4, p. 4, row 37 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 |
|---|---|---|---|---|---|---|---|---|
| -62.19 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -73.449 | kJ/mol-atom | 5.000e-4 | 8.395 (dft, calibrated) | 8.395 | ||||
| -60.02 | kJ/mol-atom | 0.005 | 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 |
|---|---|---|---|---|---|---|---|
| Materials Project | mp-aaaabqay | -56.75 | -0.588172 | Cmmm | 0 | 0 | no |
| OQMD | oqmd-11847 | -63.654 | -0.659731 | Cmmm | 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
- H.Q. Dong, X.M. Tao, T. Laurila, V. Vuorinen, M. Paulasto-Kröckel, Thermodynamic modeling of Au–Ce–Sn ternary system, Calphad 42, 38-50 (2013). doi:10.1016/j.calphad.2013.07.013
- Juan Li, Xiaoma Tao, Sisi Dong, Feng Yang, Huashan Liu, Zhanpeng Jin et al., Thermodynamic assessment of Sn–Cu–Ce system, Calphad 43, 124-132 (2013). doi:10.1016/j.calphad.2013.04.003