Ge3Ru2: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 2, model 1); experimental median -35.15 kJ/mol-atom (n = 2); Materials Project -34.036 kJ/mol-atom (mp-aaaabgmb); OQMD -33.635 kJ/mol-atom (oqmd-33106).
Systems: Ge–Ru
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -35.5 kJ/mol-atom ± 4 | Ru2Ge3 | 298.15 | experimental | Vapor pressure | Ge–Ru | [1] Long 2009 cites Jung 1991 doi | Table 4, p. 3, row 5 report | |
| -34.8 kJ/mol-atom ± 1 | Ru2Ge3 | 1173 | experimental | Direct reaction calorimetry | Ge–Ru | [1] Long 2009 cites Ciccioli 1998 doi | Table 4, p. 3, row 6 report | |
| -35.645 kJ/mol-atom | Ru2Ge3 | 298.15 | model | Assessment | Ge–Ru | [1] Long 2009 | Table 4, 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 |
|---|---|---|---|---|---|---|---|---|
| -35.5 | kJ/mol-atom | 4 | 0.05 | 4.2 (kems_vapour, calibrated) | 4.2 | |||
| -34.8 | kJ/mol-atom | 1 | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | |||
| -35.645 | 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-aaaabgmb | -34.036 | -0.352755 | Pbcn | 0 | 0 | no |
| OQMD | oqmd-33106 | -33.635 | -0.348604 | Pbcn | 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
- 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