RuSm3: enthalpy of formation
7 accepted literature formation-enthalpy value(s) (model 5, DFT 2); Materials Project -23.003 kJ/mol-atom (mp-aaacpppd); OQMD -22.27 kJ/mol-atom (oqmd-1437305).
Systems: Ru–Sm
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -37.5761 kJ/mol-atom | Sm3Ru | model | Optimization LM | Ru–Sm | [1] Kardellass 2023 | Table 3, p. 9, row 13 report | ||
| -26.5979 kJ/mol-atom | Sm3Ru | model | Miedema’s model | Ru–Sm | [1] Kardellass 2023 cites De 2014 | Table 3, p. 9, row 16 report | ||
| -23.2407 kJ/mol-atom | Sm3Ru | model | Modified Miedema’s model | Ru–Sm | [1] Kardellass 2023 cites Zhang 2007 doi | Table 3, p. 9, row 17 report | ||
| -21.4787 kJ/mol-atom | Sm3Ru | model | Optimization CM | Ru–Sm | [1] Kardellass 2023 | Table 3, p. 9, row 15 report | ||
| -21.3059 kJ/mol-atom | Sm3Ru | model | Optimization EM | Ru–Sm | [1] Kardellass 2023 | Table 3, p. 9, row 14 report | ||
| -23.031 kJ/mol-atom | Sm3Ru | DFT | Ab-initio | Ru–Sm | [1] Kardellass 2023 cites Ceder 2010 | Table 3, p. 9, row 18 report | ||
| -22.261 kJ/mol-atom | Sm3Ru | 0 | DFT | Ab-initio | Ru–Sm | [1] Kardellass 2023 cites Kirklin 2015 doi | Table 3, p. 9, 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 |
|---|---|---|---|---|---|---|---|---|
| -37.5761 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -26.5979 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -23.2407 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -21.4787 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -21.3059 | kJ/mol-atom | 5.000e-6 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -23.031 | kJ/mol-atom | 5.000e-4 | 8.395 (dft, calibrated) | 8.395 | ||||
| -22.261 | kJ/mol-atom | 5.000e-4 | 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-aaacpppd | -23.003 | -0.238408 | Pnma | 0 | 0 | no |
| OQMD | oqmd-1437305 | -22.27 | -0.230812 | Pnma | 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
- S. Kardellass, C. Corvalan-Moya, V. P. Vassiliev, Thermodynamic Modeling of the (Ce and Sm)-Ru Binary Systems Based on Linear, Exponential, and Combined Models Aided by Ab-Initio Calculations, J. Phase Equilib. Diffus. 44, 300-323 (2023). doi:10.1007/s11669-023-01043-1