Li3Sb: enthalpy of formation
5 accepted literature formation-enthalpy value(s) (experimental 4, model 1); experimental median -74.287 kJ/mol-atom (n = 4); Materials Project -65.598 kJ/mol-atom (mp-aaaaadbu); OQMD -61.983 kJ/mol-atom (oqmd-646185).
Systems: Li–Sb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -81.5 kJ/mol-atom | Li3Sb | 298.15 | experimental | acid solution calorimetry | Li–Sb | [1] Li 2017 cites Shchukarev 1954 | Table 1, p. 3, row 1 report | |
| -75.25 kJ/mol-atom | Li3Sb | 686.65 | experimental | Li–Sb | [2] Zhang 2017 cites ref. 14 | Table 5, p. 36, row 5 report | ||
| -73.325 kJ/mol-atom | Li3Sb | 700.65 | experimental | Li–Sb | [2] Zhang 2017 cites ref. 10 | Table 5, p. 36, row 4 report | ||
| -70.03 kJ/mol-atom ± 0.3 | Li3Sb | 942 | experimental | direct reaction calorimetry | Li–Sb | [1] Li 2017 cites Terlicka 2016 doi | Table 1, p. 3, row 2 report | |
| -76.825 kJ/mol-atom | Li3Sb | 700.65 | model | Li–Sb | [2] Zhang 2017 | Table 5, p. 36, row 6 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 |
|---|---|---|---|---|---|---|---|---|
| -81.5 | kJ/mol-atom | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | ||||
| -75.25 | kJ/mol-atom | 0.125 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -73.325 | kJ/mol-atom | 0.0125 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -70.03 | kJ/mol-atom | 0.3 | 0.005 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | |||
| -76.825 | kJ/mol-atom | 0.0125 | 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-aaaaadbu | -65.598 | -0.679877 | Fm-3m | 0 | 0 | no |
| OQMD | oqmd-646185 | -61.983 | -0.64241 | Fm-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
- D. Li, A. Beutl, H. Flandorfer, D.M. Cupid, The Li-Sb phase diagram part II: Calorimetry and thermodynamic assessment, Journal of Alloys and Compounds 701, 186-199 (2017). doi:10.1016/j.jallcom.2016.12.399
- Fan Zhang, Shuhong Liu, Jianchuan Wang, Yong Du, Lixian Sun, Experimental investigation and thermodynamic assessment of the Li-Sb system, Calphad 57, 28-36 (2017). doi:10.1016/j.calphad.2017.01.005