Ge4Li9: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (model 2, DFT 1); Materials Project -33.572 kJ/mol-atom (mp-aaafekwf); OQMD -34.257 kJ/mol-atom (oqmd-4751).
Systems: Ge–Li
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -37.789 kJ/mol-atom | Ge4Li9 | 0 | model | Ge–Li | [1] Gierlotka 2022 cites modeled stoichiometry of the phases based on Gruttner [23] description whereas this work adopts ab initio findings | Table 10, p. 8, row 15 report | ||
| -35.845 kJ/mol-atom | Ge4Li9 | 0 | model | Calphad | Ge–Li | [1] Gierlotka 2022 | Table 10, p. 8, row 14 report | |
| -33.919 kJ/mol-atom | Ge4Li9 | 0 | DFT | ab initio | Ge–Li | [1] Gierlotka 2022 | Table 10, p. 8, row 13 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 |
|---|---|---|---|---|---|---|---|---|
| -37.789 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -35.845 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -33.919 | kJ/mol-atom | 5.000e-4 | 8.395 (dft, calibrated) | 8.395 |
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-aaafekwf | -33.572 | -0.347948 | P6_3/mmc | 0 | 0 | yes |
| OQMD | oqmd-4751 | -34.257 | -0.355054 | Cmcm | 0.3864 | 0.004 | 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
- W. Gierlotka, A. Dębski, M. Zabrocki, A. Góral, W. Gąsior, Phase diagram, thermodynamic studies, and ab-initio calculations of the Ge-Li system, The Journal of Chemical Thermodynamics 175, 106883 (2022). doi:10.1016/j.jct.2022.106883