Ce3Si2: enthalpy of formation
8 accepted literature formation-enthalpy value(s) (model 4, unspecified 4); Materials Project -52.537 kJ/mol-atom (mp-aaacjkeh); OQMD -57.374 kJ/mol-atom (oqmd-29190).
Systems: Ce–Si
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -66.239 kJ/mol-atom | Ce3Si2 | 298.15 | model | Calculated | Ce–Si | [1] Huang 2016 | Table 8, p. 9, row 24 report | |
| -65.6 kJ/mol-atom | Ce3Si2 | 298.15 | model | Calculated | Ce–Si | [1] Huang 2016 cites Kim 2015 doi | Table 8, p. 9, row 17 report | |
| -65 kJ/mol-atom | Ce3Si2 | 298.15 | model | Calculated | Ce–Si | [1] Huang 2016 cites Grobner 2004 doi | Table 8, p. 9, row 5 report | |
| -60.9 kJ/mol-atom | Ce3Si2 | 298.15 | model | Calculated | Ce–Si | [1] Huang 2016 cites Shukla 2009 doi | Table 8, p. 9, row 11 report | |
| -66.239 kJ/mol-atom | Ce3Si2 | 298.15 | unspecified | Ce–Si | [1] Huang 2016 | Table 8, p. 9, row 34 report | ||
| -65.6 kJ/mol-atom | Ce3Si2 | 298.15 | unspecified | Ce–Si | [1] Huang 2016 | Table 8, p. 9, row 33 report | ||
| -65 kJ/mol-atom | Ce3Si2 | 298.15 | unspecified | Ce–Si | [1] Huang 2016 | Table 8, p. 9, row 31 report | ||
| -60.9 kJ/mol-atom | Ce3Si2 | 298.15 | unspecified | Ce–Si | [1] Huang 2016 | Table 8, p. 9, row 32 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 |
|---|---|---|---|---|---|---|---|---|
| -66.239 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -65.6 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -65 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -60.9 | kJ/mol-atom | 0.05 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| -66.239 | kJ/mol-atom | 5.000e-4 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -65.6 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -65 | kJ/mol-atom | 0.05 | 3.5 (unknown, calibrated) | 3.5 | ||||
| -60.9 | 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 |
|---|---|---|---|---|---|---|---|
| Materials Project | mp-aaacjkeh | -52.537 | -0.544505 | P4/mbm | 0.3335 | 0.0035 | no |
| OQMD | oqmd-29190 | -57.374 | -0.594646 | P4/mbm | 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
- Dandan Huang, Shuhong Liu, Ying Tang, Yong Du, Philip Nash, Bo Sundman, Experimental investigation and thermodynamic modeling of the Ce-Si system, Thermochimica Acta 646, 49-58 (2016). doi:10.1016/j.tca.2016.11.003