Mg17Sr2: enthalpy of formation
1 accepted literature formation-enthalpy value(s) (unspecified 1); Materials Project -2.741 kJ/mol-atom (mp-aaaaabqy); OQMD -4.846 kJ/mol-atom (oqmd-90157).
Systems: Mg–Sr
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -4.7963 kJ/mol-atom | Mg17Sr2 | 0 | unspecified | Mg–Sr | [1] Zhong 2006 | Table 2, p. 4, row 2 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 |
|---|---|---|---|---|---|---|---|---|
| -4.7963 | kJ/mol-atom | 5.000e-5 | 3.5 (unknown, calibrated) | 3.5 |
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-aaaaabqy | -2.741 | -0.02841 | P6_3/mmc | 0.7115 | 0.0074 | no |
| OQMD | oqmd-90157 | -4.846 | -0.050221 | P63/mmc | 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
- Yu Zhong, Jorge O. Sofo, Alan A. Luo, Zi-Kui Liu, Thermodynamics modeling of the Mg–Sr and Ca–Mg–Sr systems, Journal of Alloys and Compounds 421, 172-178 (2006). doi:10.1016/j.jallcom.2005.09.076