# Pd5Yb3: enthalpy of formation

> Enthalpy of formation of Pd5Yb3: 7 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Pd5Yb3.html · Markdown: https://data.orchid-project.org/compounds/Pd5Yb3.md

7 accepted literature formation-enthalpy value(s) (experimental 1, model 5, DFT 1); experimental median -75 kJ/mol-atom (n = 1); OQMD -80.513 kJ/mol-atom (oqmd-2021701).

Systems: [Pd–Yb](https://data.orchid-project.org/systems/PD-YB.html)

## Literature values

Table: Enthalpy of formation of Pd5Yb3 reported in the literature (7)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -75 kJ/mol-atom ± 3 | Pd5Yb3 | 1029.5 | experimental | KEML/KEMS\* | [Pd–Yb](https://data.orchid-project.org/systems/PD-YB.html) | [1] Kardellass 2020; _cites Ciccioli 2016_ [doi](https://doi.org/10.1016/j.tca.2016.01.004) | Table 3, p. 5, row 57; `ORC-NILEZJGIGZ.6f7665` |  |
| -88.6816 kJ/mol-atom | Pd5Yb3 | 298.15 | model | Prediction | [Pd–Yb](https://data.orchid-project.org/systems/PD-YB.html) | [1] Kardellass 2020; _cites De 2014_ | Table 3, p. 5, row 56; `ORC-4Q22XUMLQ5.25b931` |  |
| -74.4199 kJ/mol-atom | Pd5Yb3 | 298.15 | model | Optimization R-K | [Pd–Yb](https://data.orchid-project.org/systems/PD-YB.html) | [1] Kardellass 2020 | Table 3, p. 5, row 53; `ORC-TGRBO5JJMG.2af5ef` |  |
| -72.6797 kJ/mol-atom | Pd5Yb3 | 298.15 | model | Optimization R-K | [Pd–Yb](https://data.orchid-project.org/systems/PD-YB.html) | [1] Kardellass 2020 | Table 3, p. 5, row 52; `ORC-ZL7KFCD54X.4b234c` |  |
| -68.6462 kJ/mol-atom | Pd5Yb3 | 298.15 | model | Optimization K | [Pd–Yb](https://data.orchid-project.org/systems/PD-YB.html) | [1] Kardellass 2020 | Table 3, p. 5, row 55; `ORC-WFJV45BKV3.70cecf` |  |
| -68.2429 kJ/mol-atom | Pd5Yb3 | 298.15 | model | Optimization K | [Pd–Yb](https://data.orchid-project.org/systems/PD-YB.html) | [1] Kardellass 2020 | Table 3, p. 5, row 54; `ORC-7FIWWMCI43.aef935` |  |
| -81.703 kJ/mol-atom | Pd5Yb3 | 298.15 | DFT | Ab-initio | [Pd–Yb](https://data.orchid-project.org/systems/PD-YB.html) | [1] Kardellass 2020 | Table 3, p. 5, row 58; `ORC-XWRGZMI7CF.7bb2ed` |  |

### Uncertainty budget

Components kept separate, in the value's unit (literature [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md), [UNCERTAINTY_CALIBRATION.md](https://data.orchid-project.org/literature/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.

Table: Uncertainty budget of the literature values of Pd5Yb3

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -75 | kJ/mol-atom | 3 | 5.000e-5 | 4.2 (kems_vapour, calibrated) |  |  |  | 4.2 |
| -88.6816 | kJ/mol-atom |  | 5.000e-6 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -74.4199 | kJ/mol-atom |  | 5.000e-7 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -72.6797 | kJ/mol-atom |  | 5.000e-7 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -68.6462 | kJ/mol-atom |  | 5.000e-7 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -68.2429 | kJ/mol-atom |  | 5.000e-7 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -81.703 | kJ/mol-atom |  | 5.000e-5 | 8.395 (dft, calibrated) |  |  |  | 8.395 |

## 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.

Table: DFT formation energy of Pd5Yb3

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| OQMD | oqmd-2021701 | -80.513 | -0.834459 | Cmcm | 0.8083 | 0.0084 | 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](https://doi.org/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](https://doi.org/10.1007/s11837-013-0755-4) (CC BY 4.0); 

## Sources

1. Said Kardellass, Colette Servant, Isabelle Drouelle, Fatima Zahra Chrifi-Alaoui, Mohamed Idbenali, Alyen Abahazem et al., Calphad-type assessment of the Pd-Yb binary system supported by first-principles calculations – Part II: Results, Materials Today: Proceedings 24, 140-150 (2020). [doi:10.1016/j.matpr.2019.08.196](https://doi.org/10.1016/j.matpr.2019.08.196)

## Please cite

- R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735569
- R. Arróyave, J. Saal, D. Shin, ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735943
- R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736065

Also cite the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work); A. Jain et al., The Materials Project: A materials genome approach to accelerating materials innovation, APL Materials 1 (2013) 011002, https://doi.org/10.1063/1.4812323 (CC BY 4.0); J. E. Saal et al., JOM 65 (2013) 1501, https://doi.org/10.1007/s11837-013-0755-4 and S. Kirklin et al., npj Comput. Mater. 1 (2015) 15010, https://doi.org/10.1038/npjcompumats.2015.10 (CC BY 4.0); G. Kim, S. V. Meschel, P. Nash, W. Chen, Experimental formation enthalpies for intermetallic phases and other inorganic compounds, Scientific Data 4 (2017) 170162, https://doi.org/10.1038/sdata.2017.162; B. Hallstedt, The SGTE collection of binary datasets, Calphad 89 (2025) 102833, https://doi.org/10.1016/j.calphad.2025.102833 (CC BY 4.0), and the original assessment named in each file.

Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes.

```bibtex
@misc{orchid_literature_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735569},
  url       = {https://doi.org/10.5281/zenodo.23735569},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_dft_benchmark_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Parity: DFT-vs-experiment formation-enthalpy benchmark}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735943},
  url       = {https://doi.org/10.5281/zenodo.23735943},
  note      = {Version 1, machine-extracted}
}

@misc{orchid_data_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID data: umbrella record of the ORCHID datasets}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23736065},
  url       = {https://doi.org/10.5281/zenodo.23736065},
  note      = {Version 1, machine-extracted}
}
```

---

Derived data CC BY 4.0 ([licence](https://creativecommons.org/licenses/by/4.0/)): cite ORCHID ([CITATION.cff](https://data.orchid-project.org/CITATION.cff)) and the original sources. Quotes are short excerpts kept so that each value can be checked; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full text are not redistributed. Field reference: [SCHEMA.md](https://data.orchid-project.org/literature/SCHEMA.md). Machine-readable guide: [llms.txt](https://data.orchid-project.org/llms.txt). Found an error? The report link of a value (Markdown: its id, ORC-..., in the Location column) opens a pre-filled GitHub issue, https://github.com/orchid-calphad/orchid-data/issues/new?template=report-value-error.yml&record_id=\<id>, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).