Sm2Ti3: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (DFT 1, unspecified 1); OQMD 65.771 kJ/mol-atom (oqmd-428705).
Systems: Sm–Ti
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| 87.242 kJ/mol-atom | hP5 Sm₂Ti₃ | 0 | DFT | DFT | Sm–Ti | [1] Saengdeejing 2021 | Table 1, p. 5, row 41 report | |
| 12.6685 kJ/mol-atom | Sm₂Ti₃ | 0 | unspecified | Sm–Ti | [1] Saengdeejing 2021 | Table 2, p. 13, row 4 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 |
|---|---|---|---|---|---|---|---|---|
| 87.242 | kJ/mol-atom | 0.004824 | 8.395 (dft, calibrated) | 8.395 | ||||
| 12.6685 | kJ/mol-atom | 0.004824 | 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-428705 | 65.771 | 0.681673 | R-3c | 65.7712 | 0.6817 | 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
- Arkapol Saengdeejing, Ying Chen, Osamu Takeda, Masanori Enoki, Satoshi Sugimoto, Hiroshi Ohtani et al., Sm–Ti binary thermodynamic database and phase diagram, Calphad 75, 102357 (2021). doi:10.1016/j.calphad.2021.102357