Bi3Sr: enthalpy of formation
3 accepted literature formation-enthalpy value(s) (experimental 1, model 1, DFT 1); experimental median -89.87 kJ/mol-atom (n = 1); Materials Project -42.255 kJ/mol-atom (mp-aaaabigt); OQMD -43.387 kJ/mol-atom (oqmd-10964).
Systems: Bi–Sr
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -89.87 kJ/mol-atom ± 5.64 | SrBi3 | 298.15 | experimental | Bi–Sr | [1] Wang 2014 cites Shukarev 1956 | Table 2, p. 3, row 13 report | ||
| -42.56 kJ/mol-atom | SrBi3 | 298.15 | model | CALPHAD | Bi–Sr | [1] Wang 2014 | Table 2, p. 3, row 15 report | |
| -43.22 kJ/mol-atom | SrBi3 | 298.15 | DFT | First-principles calculations | Bi–Sr | [1] Wang 2014 | Table 2, p. 3, row 14 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 |
|---|---|---|---|---|---|---|---|---|
| -89.87 | kJ/mol-atom | 5.64 | 0.005 | 3.5 (unknown, calibrated) | 5.64 | |||
| -42.56 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -43.22 | kJ/mol-atom | 0.005 | 8.395 (dft, calibrated) | 8.395 |
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-aaaabigt | -42.255 | -0.437942 | Pm-3m | 0.2304 | 0.0024 | no |
| OQMD | oqmd-10964 | -43.387 | -0.449675 | Pm-3m | 0.1823 | 0.0019 | 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
- Yao Wang, Jinghua Xin, Chong Chen, Shuhong Liu, Biao Hu, Yong Du, Thermodynamic assessment of the Sr–In and Sr–Bi systems supported by first-principles calculations, Calphad 45, 49-54 (2014). doi:10.1016/j.calphad.2013.12.001