Cs2Te: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (experimental 2); experimental median -120.467 kJ/mol-atom (n = 1); Materials Project -109.246 kJ/mol-atom (mp-aaabgqtv); OQMD -99.985 kJ/mol-atom (oqmd-1343671).
Systems: Cs–Te
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -361.4 kJ/mol (basis unstated) ± 3.2 | Cs₂Te | 298.15 | experimental | Solution calorimetry at 298.15 K | Cs–Te | [1] Thi 2015 cites Cordfunke 1987 doi | Table 3, p. 4, row 1 report | |
| -120.467 kJ/mol-atom ± 1.06667 | Cs2Te | 298.15 | experimental | Solution calorimetry at 298.15 K | Cs–Te | [1] Thi 2015 cites Cordfunke 1987 doi | Table 3, p. 4, row 1 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 |
|---|---|---|---|---|---|---|---|---|
| -361.4 | kJ/mol (basis unstated) | 3.2 | 5.000e-5 | 9.6 (solution_reaction_calorimetry, calibrated) | 9.6 | |||
| -120.467 | kJ/mol-atom | 1.067 | 1.667e-4 | 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-aaabgqtv | -109.246 | -1.13226 | Pnma | 0 | 0 | no |
| OQMD | oqmd-1343671 | -99.985 | -1.03627 | Fm-3m | 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
- T.-N. Pham Thi, J.-C. Dumas, V. Bouineau, N. Dupin, C. Guéneau, S. Gossé et al., Thermodynamic assessment of the Cs–Te binary system, Calphad 48, 1-12 (2015). doi:10.1016/j.calphad.2014.10.006