YZn3: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 1, model 2); experimental median -43 kJ/mol-atom (n = 1); Materials Project -36.331 kJ/mol-atom (mp-aaaabtrw); OQMD -35.662 kJ/mol-atom (oqmd-18182).
Systems: Y–Zn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -43 kJ/mol-atom ± 2 | YZn3 | 298.15 | experimental | Y–Zn | [1] Shao 2006 cites Mason 1976 doi | Table 2, p. 4, row 11 report | ||
| -42 kJ/mol-atom | YZn3 | model | Y–Zn | [1] Shao 2006 cites F 1988 | Table 2, p. 4, row 12 report | |||
| -41.5 kJ/mol-atom | YZn3 | model | CALPHAD | Y–Zn | [1] Shao 2006 | Table 2, p. 4, row 10 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 |
|---|---|---|---|---|---|---|---|---|
| -43 | kJ/mol-atom | 2 | 0.5 | 3.5 (unknown, calibrated) | 3.5 | |||
| -42 | kJ/mol-atom | 0.5 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -41.5 | kJ/mol-atom | 0.05 | 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-aaaabtrw | -36.331 | -0.376546 | Pnma | 0 | 0 | no |
| OQMD | oqmd-18182 | -35.662 | -0.36961 | 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
- G. Shao, V. Varsani, Z. Fan, Thermodynamic modelling of the Y–Zn and Mg–Zn–Y systems, Calphad 30, 286-295 (2006). doi:10.1016/j.calphad.2006.03.005