Si3V: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (model 1, unspecified 1); OQMD 1.542 kJ/mol-atom (oqmd-2031400).
Systems: Si–V
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| 54.3 kJ/mol-atom | Si3V | 0 | model | Si–V | [1] Broz 2013 cites Zhang 2008 doi | Table 2, p. 6, row 20 report | ||
| 6.3 kJ/mol-atom | Si3V | 0 | unspecified | Si–V | [1] Broz 2013 | Table 2, p. 6, row 19 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 |
|---|---|---|---|---|---|---|---|---|
| 54.3 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| 6.3 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 |
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 |
|---|---|---|---|---|---|---|---|
| OQMD | oqmd-2031400 | 1.542 | 0.015982 | I-4 | 36.0083 | 0.3732 | yes |
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
- P. Broz, A.U. Khan, H. Niu, X.-Q. Chen, D. Li, J. Vrestal et al., The system Ta–V–Si: Thermodynamic modeling, Journal of Solid State Chemistry 199, 171-180 (2013). doi:10.1016/j.jssc.2012.12.003