LaPt2: enthalpy of formation
11 accepted literature formation-enthalpy value(s) (experimental 6, model 5); experimental median -108.2 kJ/mol-atom (n = 6); Materials Project -103.825 kJ/mol-atom (mp-aaaaabjc); OQMD -104.329 kJ/mol-atom (oqmd-17572).
Systems: La–Pt
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -112.6 kJ/mol-atom | Pt2La | 1073 | experimental | EMF | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 14 report | |
| -111.5 kJ/mol-atom | Pt2La | 1073 | experimental | EMF | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 12 report | |
| -108.9 kJ/mol-atom | Pt2La | 1073 | experimental | EMF | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 10 report | |
| -107.5 kJ/mol-atom | Pt2La | 1073 | experimental | EMF | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 8 report | |
| -106 kJ/mol-atom | Pt2La | 1073 | experimental | EMF | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 6 report | |
| -104.5 kJ/mol-atom | Pt2La | 1073 | experimental | EMF | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 5 report | |
| -111.4 kJ/mol-atom | Pt2La | 1073 | model | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 15 report | ||
| -109.8 kJ/mol-atom | Pt2La | 1073 | model | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 13 report | ||
| -107.9 kJ/mol-atom | Pt2La | 1073 | model | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 11 report | ||
| -107.1 kJ/mol-atom | Pt2La | 1073 | model | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 9 report | ||
| -104.7 kJ/mol-atom | Pt2La | 1073 | model | La–Pt | [1] Reimann 2006 | 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 |
|---|---|---|---|---|---|---|---|---|
| -112.6 | kJ/mol-atom | 0.05 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -111.5 | kJ/mol-atom | 0.05 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -108.9 | kJ/mol-atom | 0.05 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -107.5 | kJ/mol-atom | 0.05 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -106 | kJ/mol-atom | 0.05 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -104.5 | kJ/mol-atom | 0.05 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -111.4 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -109.8 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -107.9 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -107.1 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -104.7 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 |
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-aaaaabjc | -103.825 | -1.07607 | Fd-3m | 0 | 0 | no |
| OQMD | oqmd-17572 | -104.329 | -1.0813 | Fd-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
- S. Reimann, H.-J. Schaller, Constitution and thermodynamics of Pt–La alloys, Journal of Alloys and Compounds 419, 133-139 (2006). doi:10.1016/j.jallcom.2005.10.016