Gd2Tl: enthalpy of formation
1 accepted literature formation-enthalpy value(s) (model 1); Materials Project -29.904 kJ/mol-atom (mp-aaabgzlk); OQMD -26.624 kJ/mol-atom (oqmd-1800585).
Systems: Gd–Tl
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -54.4 kJ/mol-atom | Gd2Tl | 298.15 | model | revised Miedema model | Gd–Tl | [1] Guo 2010 | p. 1 report | In the present work, the enthalpies of formation of compounds Gd2 Tl, Gd5 Tl3 , GdTl, Gd3 Tl5 , and GdTl3 at 298 K were predicted using revised Miedema model [13], in kJ/mol of atoms: Gd2 Tl -54.4, Gd5 Tl3 -59.2, GdTl -65.8, Gd3 Tl5 -59.05 and GdTl3 -42.06. |
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 |
|---|---|---|---|---|---|---|---|---|
| -54.4 | kJ/mol-atom | 0.05 | 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-aaabgzlk | -29.904 | -0.309933 | P6_3/mmc | 0 | 0 | no |
| OQMD | oqmd-1800585 | -26.624 | -0.275936 | Pnma | 0.4881 | 0.0051 | 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
- Cuiping Guo, Changrong Li, Zhenmin Du, A thermodynamic modeling of the Gd–Tl system, Journal of Alloys and Compounds 492, 122-127 (2010). doi:10.1016/j.jallcom.2009.11.101