Fe2Mn: enthalpy of formation
2 accepted literature formation-enthalpy value(s) (model 1, DFT 1); OQMD 16.64 kJ/mol-atom (oqmd-1449732).
Systems: Fe–Mn
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| 25.409 kJ/mol-atom | C14 Laves MnFe2 | 298.15 | model | CALPHAD | Fe–Mn | [1] Zheng 2022 | Table 4, p. 6, row 14 report | |
| 21.311 kJ/mol-atom | C14 Laves MnFe2 | 0 | DFT | ab initio | Fe–Mn | [1] Zheng 2022 | Table 4, p. 6, row 13 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 |
|---|---|---|---|---|---|---|---|---|
| 25.409 | kJ/mol-atom | 5.000e-4 | 3.9 (model_calculated, calibrated) | 3.9 | ||||
| 21.311 | kJ/mol-atom | 5.000e-4 | 3.929 (dft, calibrated) | 3.929 |
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-1449732 | 16.64 | 0.172461 | P63/mmc | 17.1011 | 0.1772 | 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
- Weisen Zheng, Wei Song, Tong Wu, Jingya Wang, Yanlin He, Xiao-Gang Lu, Experimental investigation and thermodynamic modeling of the ternary Ti–Fe–Mn system for hydrogen storage applications, Journal of Alloys and Compounds 891, 161957 (2022). doi:10.1016/j.jallcom.2021.161957