CoY3: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (experimental 1, DFT 1); experimental median -15.8 kJ/mol-atom (n = 1); Materials Project -13.914 kJ/mol-atom (mp-aaackxna); OQMD -14.674 kJ/mol-atom (oqmd-664091).
Systems: Co–Y
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -15.8 kJ/mol-atom ± 4.98 | CoY3 | 298.15 | experimental | Co–Y | [1] Golumbfskie 2006 cites Subramanian 1985 doi | Table 4, p. 3, row 18 report | ||
| -16.96 kJ/mol-atom | CoY3 | 0 | DFT | Co–Y | [1] Golumbfskie 2006 | Table 4, p. 3, row 12 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 |
|---|---|---|---|---|---|---|---|---|
| -15.8 | kJ/mol-atom | 4.98 | 0.05 | 3.5 (unknown, calibrated) | 4.98 | |||
| -16.96 | kJ/mol-atom | 0.005 | 3.929 (dft, calibrated) | 3.929 |
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-aaackxna | -13.914 | -0.144205 | Pnma | 0 | 0 | no |
| OQMD | oqmd-664091 | -14.674 | -0.152088 | Pnma | 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
- William Golumbfskie, Zi-Kui Liu, CALPHAD/first-principles re-modeling of the Co–Y binary system, Journal of Alloys and Compounds 407, 193-200 (2006). doi:10.1016/j.jallcom.2005.06.037