LuSb2: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 1, model 2); experimental median -79.3 kJ/mol-atom (n = 1); Materials Project -30.456 kJ/mol-atom (mp-aaacfkly); OQMD -54.016 kJ/mol-atom (oqmd-1795083).
Systems: Lu–Sb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -79.3 kJ/mol-atom | LuSb2 | 298.15 | experimental | Lu–Sb | [1] Wang 2011 cites Ya 1979 | Table 7, p. 5, row 10 report | ||
| -79.7 kJ/mol-atom | LuSb2 | model | Lu–Sb | [1] Wang 2011 | Table 7, p. 5, row 11 report | |||
| -70 kJ/mol-atom | LuSb2 | model | Lu–Sb | [1] Wang 2011 cites Colinet 1984 doi | Table 7, p. 5, row 9 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 |
|---|---|---|---|---|---|---|---|---|
| -79.3 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -79.7 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -70 | 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-aaacfkly | -30.456 | -0.315655 | C222 | 40.9627 | 0.4245 | no |
| OQMD | oqmd-1795083 | -54.016 | -0.559835 | Cmcm | 11.6406 | 0.1206 | yes |
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, F. Gao, S.X. Gan, C.P. Wang, X.J. Liu, Thermodynamic assessments of the Bi–Lu and Lu–Sb systems, Calphad 35, 421-426 (2011). doi:10.1016/j.calphad.2011.05.003