LaPt: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (experimental 1, model 1); experimental median -111.8 kJ/mol-atom (n = 1); Materials Project -114.088 kJ/mol-atom (mp-aaacfakm); OQMD -114.565 kJ/mol-atom (oqmd-30659).
Systems: La–Pt
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -111.8 kJ/mol-atom | PtLa | 1073 | experimental | EMF | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 18 report | |
| -110.9 kJ/mol-atom | PtLa | 1073 | model | La–Pt | [1] Reimann 2006 | Table 2, p. 3, row 19 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 |
|---|---|---|---|---|---|---|---|---|
| -111.8 | kJ/mol-atom | 0.05 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -110.9 | 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-aaacfakm | -114.088 | -1.18244 | Cmcm | 0 | 0 | no |
| OQMD | oqmd-30659 | -114.565 | -1.18739 | Cmcm | 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