# Al3Zr2: enthalpy of formation

> Enthalpy of formation of Al3Zr2: 42 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Al3Zr2.html · Markdown: https://data.orchid-project.org/compounds/Al3Zr2.md

42 accepted literature formation-enthalpy value(s) (experimental 6, model 29, DFT 7); experimental median -46.96 kJ/mol-atom (n = 5); Materials Project -50.307 kJ/mol-atom (mp-aaaaacfa); OQMD -50.271 kJ/mol-atom (oqmd-10622).

Systems: [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html)

## Literature values

Table: Enthalpy of formation of Al3Zr2 reported in the literature (42)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -59.6 kJ/mol-atom ± 2.4 | Al3Zr2 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Macia 2018_ | Table 4, p. 7, row 36; `ORC-YIN7NNCJGA.322265` |  |
| -55 kJ/mol-atom | Zr2Al3 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] T 2001; _cites Kematick 1984_ | Table 2, p. 2, row 18; `ORC-J4B3UFEPXU` |  |
| -55 unknown ± 4 | Al3Zr2 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Tamim 2018; _cites Kuznetsov 1983_ | Table 3, p. 9, row 64; `ORC-QTEFWBAW3E.158e58` |  |
| -46.96 kJ/mol-atom | Al3Zr2 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Kematick 1984_ [doi](https://doi.org/10.1016/0022-4596%2884%2990150-6) | Table 2, p. 4, row 30; `ORC-YCVU7O6JN7` |  |
| -46.94 kJ/mol-atom | Al3Zr2 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Saunders 1986; _cites ref. 36_ | Table 2, p. 5, row 5; `ORC-RSQIUBWLC5.6b6559` |  |
| 55 kJ/mol-atom ± 4 | Al3Zr2 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Kematick 1984_ [doi](https://doi.org/10.1016/0022-4596%2884%2990150-6) | Table 4, p. 7, row 35; `ORC-VEJ7ZKU7ER.7c82a9` |  |
| -57.664 kJ/mol-atom | Al3Zr2 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020 | Table 4, p. 7, row 30; `ORC-GBFQHFAVYV.2667da` |  |
| -56.613 kJ/mol-atom | Al3Zr2 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Wang 2001_ [doi](https://doi.org/10.1007/s11669-001-0072-4) | Table 4, p. 7, row 40; `ORC-RCMCO7LYXS.2c079d` |  |
| -56.6 kJ/mol-atom | Zr2Al3 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] T 2001 | Table 2, p. 2, row 20; `ORC-7U2KK4ZXAN` |  |
| -56.6 kJ/mol-atom | Al3Zr2 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Wang 2001_ [doi](https://doi.org/10.1007/s11669-001-0072-4) | Table 2, p. 4, row 33; `ORC-FXOG7UXTU7` |  |
| -56.6 unknown | Al3Zr2 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Tamim 2018; _cites Wang 2001_ [doi](https://doi.org/10.1007/s11669-001-0072-4) | Table 3, p. 9, row 67; `ORC-YBSJRIZUO4.183a24` |  |
| -51.65 kJ/mol-atom | Al3Zr2 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Ghosh 2005_ [doi](https://doi.org/10.1016/j.actamat.2005.03.028) | Table 2, p. 4, row 36; `ORC-GSMAAFISTY` |  |
| -50.613 unknown | Al3Zr2 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Tamim 2018 | Table 3, p. 9, row 59; `ORC-W3U22I4FB4.5a7921` |  |
| -50.27 kJ/mol-atom | Al3Zr2 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Saal 2013_ [doi](https://doi.org/10.1007/s11837-013-0755-4) | Table 2, p. 4, row 42; `ORC-NKIR5PXXME` |  |
| -50.12 kJ/mol-atom | Al3Zr2 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Mihalkovic 2011_ | Table 2, p. 4, row 38; `ORC-7ALOQWRVP4` |  |
| -49.96 kJ/mol-atom | Al3Zr2 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Colinet 2013_ [doi](https://doi.org/10.1016/j.jssc.2013.07.017) | Table 2, p. 4, row 41; `ORC-2TIQ2F2TSA` |  |
| -49.9 kJ/mol-atom | Al3Zr2 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015 | Table 2, p. 4, row 35; `ORC-MP64IK47WC` |  |
| -49.9 kJ/mol-atom | Al3Zr2 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Harvey 2012_ [doi](https://doi.org/10.1103/physrevb.86.224202) | Table 2, p. 4, row 40; `ORC-SD5DXRUTGT` |  |
| -49.9 kJ/mol-atom | Al3Zr2 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Harvey 2012_ [doi](https://doi.org/10.1103/physrevb.86.224202) | Table 2, p. 4, row 34; `ORC-TYTX6RNLBB` |  |
| -49.899 kJ/mol-atom | Al3Zr2 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Fischer 2015_ [doi](https://doi.org/10.1007/s11669-015-0398-y) | Table 4, p. 7, row 41; `ORC-ZJI77PZJBM.1e2b45` |  |
| -49.87 kJ/mol-atom | Al3Zr2 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Duan 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.12.079) | Table 2, p. 4, row 43; `ORC-UXBF34HWI4` |  |
| -49.84 kJ/mol-atom | Al3Zr2 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Wang 2011_ [doi](https://doi.org/10.1016/j.calphad.2011.09.009) | Table 2, p. 4, row 39; `ORC-2RR3K6VFF5` |  |
| -49.005 kJ/mol-atom | Al3Zr2 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Tamim 2018_ [doi](https://doi.org/10.1007/s10973-017-6635-3) | Table 4, p. 7, row 42; `ORC-AGL5FS54TO.3158dc` |  |
| -49.005 unknown | Al3Zr2 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Tamim 2018 | Table 3, p. 9, row 60; `ORC-LUEEFPVQMJ.4cc57d` |  |
| -47.3 kJ/mol-atom | Al3Zr2 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Saunders 1986_ [doi](https://doi.org/10.1179/mst.1986.2.6.520) | Table 4, p. 7, row 37; `ORC-MTDYTQVUXH.b9ece6` |  |
| -47.3 kJ/mol-atom | Al3Zr2 | 1 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Saunders 1986 | Table 4, p. 8, row 10; `ORC-MTN54K26DV.8cf4fb` |  |
| -46.94 kJ/mol-atom | Al3Zr2 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Saunders 1989_ | Table 4, p. 7, row 38; `ORC-NKYSAPHX4Y.b7bec8` |  |
| -46.94 kJ/mol-atom | Al3Zr2 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Saunders 1989_ | Table 2, p. 4, row 32; `ORC-RFZPKJ55JC` |  |
| -46.9 kJ/mol-atom | Zr2Al3 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] T 2001; _cites Saunders 1989_ | Table 2, p. 2, row 19; `ORC-CHVXURQX2N` |  |
| -46.9 unknown | Al3Zr2 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Tamim 2018; _cites Saunders 1988_ | Table 3, p. 9, row 65; `ORC-PHGPFKKBCW.054430` |  |
| -45.58 kJ/mol-atom | Al3Zr2 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Saunders 1986 | Table 2, p. 5, row 6; `ORC-ZZFA637ERZ.3a7db0` |  |
| -45.47 kJ/mol-atom | Al3Zr2 | 298.15 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Zhang 2010_ [doi](https://doi.org/10.1557/jmr.2010.0227) | Table 2, p. 4, row 37; `ORC-WMAWKISUYG` |  |
| -45.2 kJ/mol-atom | Al3Zr2 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Murray 1992_ [doi](https://doi.org/10.1007/bf02667556) | Table 4, p. 7, row 39; `ORC-CUZR3VVZE4.3bc93c` |  |
| -45.2 kJ/mol-atom | Al3Zr2 | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Murray 1992_ [doi](https://doi.org/10.1007/bf02667556) | Table 2, p. 4, row 31; `ORC-CXUKBZX5QN` |  |
| -45.2 unknown | Al3Zr2 |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Tamim 2018; _cites Murray 1992_ [doi](https://doi.org/10.1007/bf02667556) | Table 3, p. 9, row 66; `ORC-SLTIKFHVU7.173eca` |  |
| -51.649 kJ/mol-atom | Al3Zr2 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Ghosh 2005_ [doi](https://doi.org/10.1016/j.actamat.2005.03.028) | Table 4, p. 7, row 33; `ORC-524AQLRYJ4.6d5231` |  |
| -51.649 unknown | Al3Zr2 |  | DFT | ab initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Tamim 2018; _cites Ghosh 2005_ [doi](https://doi.org/10.1016/j.actamat.2005.03.028) | Table 3, p. 9, row 63; `ORC-O7EKMW4R2K.35ae58` |  |
| -49.867 kJ/mol-atom | Al3Zr2 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Duan 2013_ | Table 4, p. 7, row 31; `ORC-4A2KS3R3ZB.b75281` |  |
| -49.867 unknown | Al3Zr2 |  | DFT | ab initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Tamim 2018; _cites Duan 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.12.079) | Table 3, p. 9, row 61; `ORC-LCT272O75B.6f8de9` |  |
| -49.84 unknown | Al3Zr2 |  | DFT | ab initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] Tamim 2018; _cites Wang 2011_ [doi](https://doi.org/10.1016/j.calphad.2011.09.009) | Table 3, p. 9, row 62; `ORC-4YDRO34PDX.42bdf1` |  |
| -49.84 kJ/mol-atom | Al3Zr2 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Wang 2011_ [doi](https://doi.org/10.1016/j.calphad.2011.09.009) | Table 4, p. 7, row 32; `ORC-N3JHBYTJDM.596c5c` |  |
| -45.474 kJ/mol-atom | Al3Zr2 |  | DFT | Ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Zhang 2010_ [doi](https://doi.org/10.1557/jmr.2010.0227) | Table 4, p. 7, row 34; `ORC-76E3UGPHFB.b027d4` |  |

### 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 Al3Zr2

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -59.6 | kJ/mol-atom | 2.4 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -55 | kJ/mol-atom |  | 0.5 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -55 | unknown | 4 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | 4 |
| -46.96 | kJ/mol-atom |  | 0.005 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -46.94 | kJ/mol-atom |  | 0.005 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| 55 | kJ/mol-atom | 4 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 4 |
| -57.664 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -56.613 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -56.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -56.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -56.6 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -51.65 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -50.613 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -50.27 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -50.12 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.96 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.9 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.9 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.9 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.899 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.87 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.84 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.005 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -49.005 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -47.3 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -47.3 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.94 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.94 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.9 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.9 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -45.58 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.47 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.2 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.2 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.2 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -51.649 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -51.649 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -49.867 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -49.867 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -49.84 | unknown |  | 0.005 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -49.84 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -45.474 | kJ/mol-atom |  | 5.000e-4 | 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 Al3Zr2

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaacfa | -50.307 | -0.521393 | Fdd2 | 0 | 0 | no |
| OQMD | oqmd-10622 | -50.271 | -0.521025 | Fdd2 | 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](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. Zhaohui Long, Dongyu Cui, Hongxing Hu, Zhi Li, Fucheng Yin, Touwen Fan, Thermodynamic Modeling of the Al-Li-Zr Ternary System, J. Phase Equilib. Diffus. 41, 623-641 (2020). [doi:10.1007/s11669-020-00827-z](https://doi.org/10.1007/s11669-020-00827-z)
2. T. Wang, Z. Jin, J.-C. Zhao, J. Phase Equilib., 22, 544-51(2001). [doi:10.1007/s12385-001-0072-4](https://doi.org/10.1007/s12385-001-0072-4)
3. Rkia Tamim, Kamal Mahdouk, Thermodynamic reassessment of the Al–Zr binary system, J Therm Anal Calorim 131, 1187-1200 (2018). [doi:10.1007/s10973-017-6635-3](https://doi.org/10.1007/s10973-017-6635-3)
4. Evelyne Fischer, Catherine Colinet, An Updated Thermodynamic Modeling of the Al-Zr System, J. Phase Equilib. Diffus. 36, 404-413 (2015). [doi:10.1007/s11669-015-0398-y](https://doi.org/10.1007/s11669-015-0398-y)
5. N. Saunders, V. G. Rivlin, Thermodynamic characterization of Al–Cr, Al–Zr, and Al–Cr–Zr alloy systems, Materials Science and Technology 2, 520-527 (1986). [doi:10.1179/mst.1986.2.6.520](https://doi.org/10.1179/mst.1986.2.6.520)

## 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/).