ZnP2: enthalpy of formation
7 accepted literature formation-enthalpy value(s) (experimental 1, model 5, unspecified 1); experimental median -42.467 kJ/mol-atom (n = 1); Materials Project -23.975 kJ/mol-atom (mp-aaaaaqib); OQMD -40.016 kJ/mol-atom (oqmd-31359).
Systems: P–Zn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -42.4667 kJ/mol-atom ± 2.5 | ZnP2 | 298.15 | experimental | P–Zn | [1] Tu 2009 cites Sirota 1975 | Table 3, p. 4, row 11 report | ||
| -126.85 kJ/mol (basis unstated) | ZnP2 | 298.15 | model | P–Zn | [2] Ghasemi 2019 cites Tu 2009 doi | Table 2, p. 3, row 12 report | ||
| -126.85 kJ/mol (basis unstated) | ZnP2 | 298.15 | model | P–Zn | [3] Liu 2016 cites Tu 2009 doi | Table 4, p. 6, row 9 report | ||
| -92.9282 kJ/mol (basis unstated) | ZnP2 | 298.15 | model | P–Zn | [2] Ghasemi 2019 cites Liu 2016 doi | Table 2, p. 3, row 11 report | ||
| -92.9282 kJ/mol (basis unstated) | ZnP2 | 298.15 | model | P–Zn | [3] Liu 2016 | Table 4, p. 6, row 7 report | ||
| -42.2833 kJ/mol-atom | ZnP2 | 298.15 | model | P–Zn | [1] Tu 2009 | Table 3, p. 4, row 12 report | ||
| -127.4 kJ/mol (basis unstated) ± 7.5 | ZnP2 | 298.15 | unspecified | P–Zn | [3] Liu 2016 cites Sirota 2016 | Table 4, p. 6, row 8 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 |
|---|---|---|---|---|---|---|---|---|
| -42.4667 | kJ/mol-atom | 2.5 | 1.667e-4 | 3.5 (unknown, calibrated) | 3.5 | |||
| -126.85 | kJ/mol (basis unstated) | 5.000e-5 | 11.7 (model_calculated, calibrated) | 11.7 | ||||
| -126.85 | kJ/mol (basis unstated) | 5.000e-4 | 11.7 (model_calculated, calibrated) | 11.7 | ||||
| -92.9282 | kJ/mol (basis unstated) | 5.000e-5 | 11.7 (model_calculated, calibrated) | 11.7 | ||||
| -92.9282 | kJ/mol (basis unstated) | 5.000e-5 | 11.7 (model_calculated, calibrated) | 11.7 | ||||
| -42.2833 | kJ/mol-atom | 1.667e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -127.4 | kJ/mol (basis unstated) | 7.5 | 5.000e-4 | 10.5 (unknown, calibrated) | 10.5 |
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-aaaaaqib | -23.975 | -0.248482 | P4_32_12 | 0 | 0 | no |
| OQMD | oqmd-31359 | -40.016 | -0.41474 | P41212 | 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
- Hao Tu, Fucheng Yin, Xuping Su, Ya Liu, Xinming Wang, Experimental investigation and thermodynamic modeling of the Al–P–Zn ternary system, Calphad 33, 755-760 (2009). doi:10.1016/j.calphad.2009.10.003
- Masoomeh Ghasemi, E. Stutz, S. Escobar Steinvall, M. Zamani, A. Fontcuberta i Morral, Thermodynamic re-assessment of the Zn–P binary system, Materialia 6, 100301 (2019). doi:10.1016/j.mtla.2019.100301
- Ya Liu, Bin Zhou, Wei Lv, Changjun Wu, Xuping Su, Jianhua Wang, Experimental investigation and thermodynamic assessment of the Zn–Si–P system, Surface and Coatings Technology 306, 370-377 (2016). doi:10.1016/j.surfcoat.2016.01.016