ScSn2: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (experimental 1, model 1); experimental median -48.9 kJ/mol-atom (n = 1); Materials Project -45.195 kJ/mol-atom (mp-aaaaadog); OQMD -51.348 kJ/mol-atom (oqmd-18467).
Systems: Sc–Sn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -48.9 kJ/mol-atom ± 5.7 | ScSn2 | 298.15 | experimental | Sc–Sn | [1] Iddaoudi 2013 cites Lebedev 1989 | Table 4, p. 4, row 2 report | ||
| -44.922 kJ/mol-atom | ScSn2 | model | Sc–Sn | [1] Iddaoudi 2013 | Table 4, p. 4, row 1 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 |
|---|---|---|---|---|---|---|---|---|
| -48.9 | kJ/mol-atom | 5.7 | 0.05 | 3.5 (unknown, calibrated) | 5.7 | |||
| -44.922 | 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 |
|---|---|---|---|---|---|---|---|
| Materials Project | mp-aaaaadog | -45.195 | -0.468419 | I4_1/amd | 0 | 0 | no |
| OQMD | oqmd-18467 | -51.348 | -0.532184 | I41/amd | 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
- A. Iddaoudi, N. Selhaoui, M. Ait Amar, S. Kardellass, R. Karioui, L. Bouirden, Thermodynamic assessment of the Sc–Sn system, Calphad 41, 71-75 (2013). doi:10.1016/j.calphad.2013.01.006