Be13Zr: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (model 3, DFT 1); Materials Project -19.111 kJ/mol-atom (mp-aaaabtaz); OQMD -18.81 kJ/mol-atom (oqmd-10913).
Systems: Be–Zr
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -29.1 kJ/mol-atom | ZrBe13 | model | Be–Zr | [1] Tokunaga 2006 cites Kaufman 1979 doi | Table 1, p. 2, row 24 report | |||
| -26.1 kJ/mol-atom | ZrBe13 | model | Be–Zr | [1] Tokunaga 2006 | Table 1, p. 2, row 23 report | |||
| -22.5 kJ/mol-atom | ZrBe13 | model | Be–Zr | [1] Tokunaga 2006 cites Saunders 1985 doi | Table 1, p. 2, row 25 report | |||
| -27.6 kJ/mol-atom | ZrBe13 | 0 | DFT | ab initio (FLAPW) | Be–Zr | [1] Tokunaga 2006 | Table 1, p. 2, row 21 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 |
|---|---|---|---|---|---|---|---|---|
| -29.1 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -26.1 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -22.5 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -27.6 | kJ/mol-atom | 0.05 | 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-aaaabtaz | -19.111 | -0.198068 | Fm-3c | 0 | 0 | no |
| OQMD | oqmd-10913 | -18.81 | -0.194956 | Fm-3c | 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
- Tatsuya Tokunaga, Hiroshi Ohtani, Mitsuhiro Hasebe, Thermodynamic analysis of the Zr–Be system using thermochemical properties based on ab initio calculations, Calphad 30, 201-208 (2006). doi:10.1016/j.calphad.2005.09.007