Sb2Zn3: enthalpy of formation
6 accepted literature formation-enthalpy value(s) (experimental 3, model 3); experimental median -5.78 kJ/mol-atom (n = 3); OQMD -1.685 kJ/mol-atom (oqmd-994658).
Systems: Sb–Zn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -5.78 kJ/mol-atom | ξ-Sb2Zn3 | 800 | experimental | emf | Sb–Zn | [1] Li 2007 cites Zabdyr 1981 | Table 4, p. 4, row 26 report | |
| -5.78 kJ/mol-atom | β-Zn3Sb2 | 800.15 | experimental | EMF | Sb–Zn | [2] Zhang 2022 cites Zabdyr 1981 | Table 8, p. 14, row 23 report | |
| -5.78 kJ/mol-atom | δ(Sb4Zn6) | 298.15 | experimental | Sb–Zn | [3] Liu 2000 cites Zabdyr 1981 | Table 2, p. 3, row 19 report | ||
| -10.434 kJ/mol-atom | β-Zn3Sb2 | 800.15 | model | Calculation | Sb–Zn | [2] Zhang 2022 | Table 8, p. 14, row 24 report | |
| -9.839 kJ/mol-atom | ξ-Sb2Zn3 | 800 | model | Sb–Zn | [1] Li 2007 | Table 4, p. 4, row 25 report | ||
| -4.918 kJ/mol-atom | δ(Sb4Zn6) | model | Sb–Zn | [3] Liu 2000 | Table 2, p. 3, row 18 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 |
|---|---|---|---|---|---|---|---|---|
| -5.78 | kJ/mol-atom | 0.005 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -5.78 | kJ/mol-atom | 0.005 | 4.6 (emf, cleaned_below_threshold) | 4.6 | ||||
| -5.78 | kJ/mol-atom | 0.005 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -10.434 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -9.839 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -4.918 | kJ/mol-atom | 5.000e-4 | 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 |
|---|---|---|---|---|---|---|---|
| OQMD | oqmd-994658 | -1.685 | -0.017466 | C2/m | 1.0858 | 0.0113 | 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
- Jing-Bo Li, Marie-Christine Record, Jean-Claude Tedenac, A thermodynamic assessment of the Sb–Zn system, Journal of Alloys and Compounds 438, 171-177 (2007). doi:10.1016/j.jallcom.2006.08.035
- Jiyuan Zhang, Yuan Yuan, A coupled experimental and thermodynamic assessment of the Mg-Bi-Sb and Zn-Bi-Sb ternary system and extrapolate to the Mg-Bi-Zn-Sb system, Thermochimica Acta 716, 179327 (2022). doi:10.1016/j.tca.2022.179327
- X. J. Liu, C. P. Wang, I. Ohnuma, R. Kainuma, K. Ishida, Thermodynamic assessment of the phase diagrams of the Cu-Sb and Sb-Zn systems, JPE 21, 432-442 (2000). doi:10.1361/105497100770339608