Ru4Si3: enthalpy of formation
6 accepted literature formation-enthalpy value(s) (experimental 2, model 4); experimental median -45.9 kJ/mol-atom (n = 2); Materials Project -53.041 kJ/mol-atom (mp-aaabdbbg); OQMD -52.175 kJ/mol-atom (oqmd-5838).
Systems: Ru–Si
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -45.9 kJ/mol-atom ± 0.6 | Ru4Si3 | 1505 | experimental | High temperature calorimetry | Ru–Si | [1] Long 2009 cites Perring 1997 doi | Table 1, p. 2, row 1 report | |
| -45.9 kJ/mol-atom ± 0.6 | Ru4Si3 | 1505 | experimental | High temperature calorimetry | Ru–Si | [2] Liu 2001 cites Perring 1997 doi | Table 1, p. 2, row 20 report | |
| -57.561 kJ/mol-atom | Ru4Si3 | model | Assessment | Ru–Si | [2] Liu 2001 | Table 1, p. 2, row 21 report | ||
| -57.561 kJ/mol-atom | Ru4Si3 | 298.15 | model | Assessment | Ru–Si | [1] Long 2009 cites Liu 2001 doi | Table 1, p. 2, row 3 report | |
| -55.011 kJ/mol-atom | Ru4Si3 | 298.15 | model | Assessment | Ru–Si | [1] Long 2009 | Table 1, p. 2, row 4 report | |
| -47.788 kJ/mol-atom | Ru4Si3 | 298.15 | model | Assessment | Ru–Si | [1] Long 2009 cites Du 2001 | Table 1, p. 2, row 2 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 |
|---|---|---|---|---|---|---|---|---|
| -45.9 | kJ/mol-atom | 0.6 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | |||
| -45.9 | kJ/mol-atom | 0.6 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | |||
| -57.561 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -57.561 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -55.011 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -47.788 | kJ/mol-atom | 5.000e-4 | 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-aaabdbbg | -53.041 | -0.549731 | Pnma | 0.6411 | 0.0066 | no |
| OQMD | oqmd-5838 | -52.175 | -0.540756 | Pnma | 0.678 | 0.007 | 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
- Z.H. Long, H.S. Liu, Z.P. Jin, Thermodynamic description of Ru–Ge–Si ternary system, Journal of Alloys and Compounds 479, 262-267 (2009). doi:10.1016/j.jallcom.2009.01.079
- Y.Q. Liu, G. Shao, K.P. Homewood, Thermodynamic assessment of the Ru–Si and Os–Si systems, Journal of Alloys and Compounds 320, 72-79 (2001). doi:10.1016/s0925-8388(01)00931-8