SiU3: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 1, model 2); experimental median -26.02 kJ/mol-atom (n = 1); Materials Project -21.811 kJ/mol-atom (mp-aaaaabku); OQMD -23.444 kJ/mol-atom (oqmd-1995).
Systems: Si–U
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -26.02 kJ/mol-atom ± 4.8 | U3Si | 298.15 | experimental | Fluorine bomb calorimetry | Si–U | [1] Berche 2009 cites OHare 1975 | Table 2, p. 2, row 22 report | |
| -24.93 kJ/mol-atom | U3Si | 298.15 | model | Modelling | Si–U | [1] Berche 2009 | Table 2, p. 2, row 24 report | |
| -22.99 kJ/mol-atom | U3Si | 298.15 | model | Estimation | Si–U | [1] Berche 2009 cites Rand 2009 | Table 2, p. 2, row 23 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 |
|---|---|---|---|---|---|---|---|---|
| -26.02 | kJ/mol-atom | 4.8 | 0.005 | 1 (combustion_calorimetry, cleaned_below_threshold) | 4.8 | |||
| -24.93 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -22.99 | kJ/mol-atom | 0.005 | 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-aaaaabku | -21.811 | -0.226056 | I4/mcm | 0 | 0 | no |
| OQMD | oqmd-1995 | -23.444 | -0.242978 | I4/mcm | 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
- A. Berche, C. Rado, O. Rapaud, C. Guéneau, J. Rogez, Thermodynamic study of the U–Si system, Journal of Nuclear Materials 389, 101-107 (2009). doi:10.1016/j.jnucmat.2009.01.014