DySn2: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 1, model 2); experimental median -64.3 kJ/mol-atom (n = 1); Materials Project -56.821 kJ/mol-atom (mp-aaaabdqb); OQMD -62.851 kJ/mol-atom (oqmd-19578).
Systems: Dy–Sn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -64.3 kJ/mol-atom | DySn2 | 298.15 | experimental | Dy–Sn | [1] Wang 2005 cites Yamshchikov 1990 | Table 3, p. 5, row 5 report | ||
| -65.46 kJ/mol-atom | DySn2 | model | Dy–Sn | [1] Wang 2005 | Table 3, p. 5, row 17 report | |||
| -57 kJ/mol-atom | DySn2 | model | Dy–Sn | [1] Wang 2005 cites Colinet 1984 doi | Table 3, p. 5, 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 |
|---|---|---|---|---|---|---|---|---|
| -64.3 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -65.46 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -57 | 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-aaaabdqb | -56.821 | -0.588915 | Cmcm | 0 | 0 | no |
| OQMD | oqmd-19578 | -62.851 | -0.651404 | Cmcm | 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
- Xinming Wang, Xuping Su, J.C. Tedenac, Fucheng Yin, Jianhua Wang, A thermodynamic assessment of the Dy–Sn system, Journal of Alloys and Compounds 396, 169-174 (2005). doi:10.1016/j.jallcom.2004.12.033