ErSb: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 2, model 1); experimental median -111.2 kJ/mol-atom (n = 2); Materials Project -114.05 kJ/mol-atom (mp-aaaaadgh); OQMD -105.779 kJ/mol-atom (oqmd-8168).
Systems: Er–Sb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -113.4 kJ/mol-atom | αErSb | 298.15 | experimental | Er–Sb | [1] Wang 2011 cites Goryacheva 1981 | Table 3, p. 3, row 2 report | ||
| -109 kJ/mol-atom | αErSb | 298.15 | experimental | Er–Sb | [1] Wang 2011 cites Pratt 1970 | Table 3, p. 3, row 3 report | ||
| -111.583 kJ/mol-atom | αErSb | model | Er–Sb | [1] Wang 2011 | Table 3, 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 |
|---|---|---|---|---|---|---|---|---|
| -113.4 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -109 | kJ/mol-atom | 0.5 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -111.583 | 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-aaaaadgh | -114.05 | -1.18205 | Fm-3m | 0 | 0 | no |
| OQMD | oqmd-8168 | -105.779 | -1.09632 | Fm-3m | 0.0078 | 1.000e-4 | 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
- S.L. Wang, Z.B. Hu, F. Gao, C.P. Wang, X.J. Liu, Thermodynamic assessments of the Er–Sb and Sb–Tm systems, Calphad 35, 473-478 (2011). doi:10.1016/j.calphad.2011.08.001