AuTe2: enthalpy of formation
4 accepted literature formation-enthalpy value(s) (experimental 4); experimental median -3.455 kJ/mol-atom (n = 4); Materials Project -8.675 kJ/mol-atom (mp-aaaabdtz); OQMD -8.029 kJ/mol-atom (oqmd-6956).
Systems: Au–Te
Literature values
| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---|---|---|---|---|---|---|---|---|
| -4.74 kJ/mol-atom | AuTe2 | 298.15 | experimental | vapor pressure measurements | Au–Te | [1] Wang 2006 cites Andon 1971 doi | p. 3 report | The data for enthalpy of formation of AuTe2 obtained from vapor pressure measurements by Andon et al. [21] and Veale and Barrett [13] are -4.74 and -3.91 kJ per mole atoms, respectively, at 298 K. |
| -3.91 kJ/mol-atom | AuTe2 | 298.15 | experimental | vapor pressure measurements | Au–Te | [1] Wang 2006 cites Veale 1967 doi | p. 3 report | The data for enthalpy of formation of AuTe2 obtained from vapor pressure measurements by Andon et al. [21] and Veale and Barrett [13] are -4.74 and -3.91 kJ per mole atoms, respectively, at 298 K. |
| -3 kJ/mol-atom | AuTe2 | 298.15 | experimental | drop method | Au–Te | [1] Wang 2006 | p. 3 report | They obtained the enthalpy of formation of AuTe2 compound at 298 K (-3.0 kJ per mole of atoms) and the enthalpy of fusion (19.1 kJ per mole of atoms). |
| -2.5 kJ/mol-atom | AuTe2 | 728 | experimental | direct reaction calorimetry | Au–Te | [1] Wang 2006 cites Bergman 1977 doi | p. 3 report | The enthalpy of formation of AuTe2 compound at 728 K is -2.5 kJ per mole of atoms and the enthalpy of fusion at 737 K is 18.6 kJ per mole of atoms, which were measured by direct reaction calorimetry [3]. |
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 |
|---|---|---|---|---|---|---|---|---|
| -4.74 | kJ/mol-atom | 0.005 | 4.2 (kems_vapour, calibrated) | 4.2 | ||||
| -3.91 | kJ/mol-atom | 0.005 | 4.2 (kems_vapour, calibrated) | 4.2 | ||||
| -3 | kJ/mol-atom | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 | ||||
| -2.5 | kJ/mol-atom | 0.05 | 3.2 (solution_reaction_calorimetry, calibrated) | 3.2 |
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-aaaabdtz | -8.675 | -0.089908 | Pma2 | 0 | 0 | no |
| OQMD | oqmd-6956 | -8.029 | -0.083212 | Pma2 | 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
- Jianhua Wang, Xiao-gang Lu, Bo Sundman, Xuping Su, Thermodynamic reassessment of the Au–Te system, Journal of Alloys and Compounds 407, 106-111 (2006). doi:10.1016/j.jallcom.2005.05.038