ErFe3: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (experimental 1, model 1); experimental median -7.9 kJ/mol-atom (n = 1); Materials Project -9.581 kJ/mol-atom (mp-aaabgkwt); OQMD -9.688 kJ/mol-atom (oqmd-29959).
Systems: Er–Fe
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -7.9 kJ/mol-atom | Fe3Er | 298.15 | experimental | Er–Fe | [1] Zhou 2010 cites Norgren 1998 doi | Table 4, p. 3, row 3 report | ||
| -11.6 kJ/mol-atom | Fe3Er | 298.15 | model | Er–Fe | [1] Zhou 2010 | Table 4, p. 3, row 4 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 |
|---|---|---|---|---|---|---|---|---|
| -7.9 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -11.6 | 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-aaabgkwt | -9.581 | -0.099301 | R-3m | 0 | 0 | no |
| OQMD | oqmd-29959 | -9.688 | -0.100407 | R-3m | 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.J. Zhou, Z.W. Liu, D.C. Zeng, Z.P. Jin, Thermodynamic assessment of the Fe–Er system, Physica B: Condensed Matter 405, 3590-3593 (2010). doi:10.1016/j.physb.2010.05.046