Ca5Sb3: enthalpy of formation
6 accepted literature formation-enthalpy value(s) (experimental 4, model 1, DFT 1); experimental median -86 kJ/mol-atom (n = 1); Materials Project -102.076 kJ/mol-atom (mp-aaaaazzo); OQMD -96.307 kJ/mol-atom (oqmd-113707).
Systems: Ca–Sb
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -112 unspecified ± 5 | Ca5Sb3 | 1100.15 | experimental | direct reaction calorimetry | Ca–Sb | [1] Qin 2015 cites Bouhajib 1990 | p. 3 report | Bouhajib [23,24] reported the enthalpies of formation of Ca5Sb3 and Ca11Sb10 at 827 °C to be -112 75 and -96 75 kJ/ mole-atoms, respectively. |
| -96 per mol-atom ± 5 | Ca5Sb3 | 1100 | experimental | Ca–Sb | [1] Qin 2015 cites Bouhajib 1990 | Table 3, p. 3, row 10 report | ||
| -86 kJ/mol-atom ± 6 | Ca5Sb3 | 1078 | experimental | Ca–Sb | [1] Qin 2015 cites Bouhajib 1999 doi | Table 3, p. 3, row 9 report | ||
| -86 per mol-atom ± 6 | Ca5Sb3 | 1078 | experimental | Ca–Sb | [1] Qin 2015 cites Bouhajib 1999 doi | Table 3, p. 3, row 9 report | ||
| -84.44 kJ/mol-atom | Ca5Sb3 | 298.15 | model | Ca–Sb | [1] Qin 2015 | Table 3, p. 3, row 12 report | ||
| -96.14 kJ/mol-atom | Ca5Sb3 | 0 | DFT | Ca–Sb | [1] Qin 2015 | Table 3, p. 3, row 11 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 |
|---|---|---|---|---|---|---|---|---|
| -112 | unspecified | 5 | 0.05 | unit 'unspecified' not convertible to kJ/mol-atom | 5 | |||
| -96 | per mol-atom | 5 | 0.5 | unit 'per mol-atom' not convertible to kJ/mol-atom | 5 | |||
| -86 | kJ/mol-atom | 6 | 0.5 | 3.5 (unknown, calibrated) | 6 | |||
| -86 | per mol-atom | 6 | 0.5 | unit 'per mol-atom' not convertible to kJ/mol-atom | 6 | |||
| -84.44 | kJ/mol-atom | 0.005 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -96.14 | kJ/mol-atom | 0.005 | 9.966 (dft, calibrated) | 9.966 |
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-aaaaazzo | -102.076 | -1.05794 | Pnma | 0 | 0 | no |
| OQMD | oqmd-113707 | -96.307 | -0.998152 | P63/mcm | 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
- Song Qin, Shuhong Liu, Cong Zhang, Jinghua Xin, Yao Wang, Yong Du, Thermodynamic modeling of the Ca–In and Ca–Sb systems supported with first-principles calculations, Calphad 48, 35-42 (2015). doi:10.1016/j.calphad.2014.10.008