Sb3Tm5: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (model 2); Materials Project -89.518 kJ/mol-atom (mp-aaacdiol); OQMD -83 kJ/mol-atom (oqmd-31049).
Systems: Sb–Tm
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -83.519 kJ/mol-atom | αSb3Tm5 | model | Sb–Tm | [1] Wang 2011 | Table 7, p. 5, row 8 report | |||
| -80 kJ/mol-atom | αSb3Tm5 | model | Sb–Tm | [1] Wang 2011 cites Colinet 1984 doi | Table 7, p. 5, 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 |
|---|---|---|---|---|---|---|---|---|
| -83.519 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -80 | kJ/mol-atom | 0.5 | 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-aaacdiol | -89.518 | -0.92779 | P6_3/mcm | 0 | 0 | no |
| OQMD | oqmd-31049 | -83 | -0.860241 | P63/mcm | 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
- 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