CeSn3: enthalpy of formation
6 accepted literature formation-enthalpy value(s) (experimental 2, model 2, DFT 2); experimental median -53.84 kJ/mol-atom (n = 2); Materials Project -51.678 kJ/mol-atom (mp-aaaaacvn); OQMD -55.531 kJ/mol-atom (oqmd-29195).
Systems: Ce–Sn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -58.58 kJ/mol-atom ± 2.1 | CeSn3 | 300 | experimental | calorimetry | Ce–Sn | [1] Dong 2013 cites Borzone 1982 doi | Table 4, p. 4, row 42 report | |
| -49.1 kJ/mol-atom | CeSn3 | 298.15 | experimental | calorimetry | Ce–Sn | [1] Dong 2013 cites Palenzona 1973 doi | Table 4, p. 4, row 43 report | |
| -58 kJ/mol-atom | CeSn3 | 300 | model | Ce–Sn | [1] Dong 2013 cites Colinet 1984 doi | Table 4, p. 4, row 44 report | ||
| -57.62 kJ/mol-atom | CeSn3 | 289 | model | Ce–Sn | [1] Dong 2013 | Table 4, p. 4, row 45 report | ||
| -66.574 kJ/mol-atom | CeSn3 | 0 | DFT | first-principles calculation | Ce–Sn | [2] Li 2013 | Table 1, p. 3, row 16 report | |
| -51.64 kJ/mol-atom | CeSn3 | 0 | DFT | Ce–Sn | [1] Dong 2013 | Table 4, p. 4, row 41 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 |
|---|---|---|---|---|---|---|---|---|
| -58.58 | kJ/mol-atom | 2.1 | 0.005 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | |||
| -49.1 | kJ/mol-atom | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | ||||
| -58 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -57.62 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -66.574 | kJ/mol-atom | 5.000e-5 | 8.395 (dft, calibrated) | 8.395 | ||||
| -51.64 | 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-aaaaacvn | -51.678 | -0.535605 | Pm-3m | 0 | 0 | no |
| OQMD | oqmd-29195 | -55.531 | -0.575536 | 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
- 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