# Al2Zr: enthalpy of formation

> Enthalpy of formation of Al2Zr: 50 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Al2Zr.html · Markdown: https://data.orchid-project.org/compounds/Al2Zr.md

50 accepted literature formation-enthalpy value(s) (experimental 16, model 27, DFT 7); experimental median -51.7 kJ/mol-atom (n = 12); Materials Project -51.892 kJ/mol-atom (mp-aaaaaecq); OQMD -52.115 kJ/mol-atom (oqmd-9987).

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

## Literature values

Table: Enthalpy of formation of Al2Zr reported in the literature (50)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -56.3 kJ/mol-atom ± 2.2 | Al2Zr | 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 23; `ORC-WY3AZGPI45.b23876` |  |
| -54 unknown ± 4 | Al2Zr | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Kematick 1984_ [doi](https://doi.org/10.1016/0022-4596%2884%2990150-6) | Table 3, p. 9, row 73; `ORC-BGHU5S3URU.36e36a` |  |
| -54 kJ/mol-atom ± 4 | Al2Zr | 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 22; `ORC-DTX5MXRE4M.430722` |  |
| -54 kJ/mol-atom | ZrAl2 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001; _cites Kematick 1984_ | Table 2, p. 2, row 21; `ORC-DWCUOGWH54` |  |
| -52.1 kJ/mol-atom ± 1.6 | Al2Zr | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Meschel 1993_ [doi](https://doi.org/10.1016/0925-8388%2893%2990280-z) | Table 2, p. 4, row 17; `ORC-EJAFE6SO5K.00779d` |  |
| -52.1 kJ/mol-atom | ZrAl2 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001; _cites Meschel 1993_ | Table 2, p. 2, row 23; `ORC-GKTY6NITBK` |  |
| -52.1 kJ/mol-atom ± 1.6 | Al2Zr | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Meschel 1993_ [doi](https://doi.org/10.1016/0925-8388%2893%2990280-z) | Table 4, p. 7, row 21; `ORC-MHTMYY56GH.fd9fa0` |  |
| -51.3 kJ/mol-atom ± 4.3 | Al2Zr | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015; _cites Klein 1994_ [doi](https://doi.org/10.1006/jcht.1994.1069) | Table 2, p. 4, row 18; `ORC-I4SWEZOOEZ.94c27f` |  |
| -51.3 unknown | Al2Zr | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Klein 1994_ [doi](https://doi.org/10.1006/jcht.1994.1069) | Table 3, p. 9, row 74; `ORC-PBJWWSPA5B.29687a` |  |
| -51.3 kJ/mol-atom ± 4.3 | Al2Zr | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Klein 1994_ [doi](https://doi.org/10.1006/jcht.1994.1069) | Table 4, p. 7, row 20; `ORC-QJKDTGNHWR.bd758e` |  |
| -51.3 kJ/mol-atom | ZrAl2 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001; _cites Klein 1994_ | Table 2, p. 2, row 24; `ORC-URPRRVRDVW` |  |
| -45.83 kJ/mol-atom | Al2Zr | 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 16; `ORC-QY6XUBQNRN` |  |
| -45.81 kJ/mol-atom | Al2Zr | 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 3; `ORC-2L47BZWLRI.223156` |  |
| -44 kJ/mol-atom | ZrAl2 | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001; _cites Alcock 2001_ | Table 2, p. 2, row 22; `ORC-OK3CJUKZMF` |  |
| -44 unknown | Al2Zr | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Kubaschewski 1976_ | Table 3, p. 9, row 76; `ORC-YAZFJPZPJ5.a1489d` |  |
| 52.1 unknown ± 1.6 | Al2Zr | 298.15 | experimental |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Meschel 1993_ [doi](https://doi.org/10.1016/0925-8388%2893%2990280-z) | Table 3, p. 9, row 75; `ORC-MUMFPOI3CD.3d90d3` |  |
| -58.257 kJ/mol-atom | Al2Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020 | Table 4, p. 7, row 15; `ORC-JC5BXIC6JC.dbba34` |  |
| -53.32 kJ/mol-atom | Al2Zr | 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 23; `ORC-R56OI556MT` |  |
| -52.6 kJ/mol-atom | ZrAl2 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001 | Table 2, p. 2, row 26; `ORC-4OAZ4XCDMO` |  |
| -52.6 unknown | Al2Zr |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Wang 2001_ [doi](https://doi.org/10.1007/s11669-001-0072-4) | Table 3, p. 9, row 79; `ORC-N664KNMVF5.d3e41f` |  |
| -52.6 unknown | Al2Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018 | Table 3, p. 9, row 68; `ORC-QX3SPLVG55.877460` |  |
| -52.6 kJ/mol-atom | Al2Zr | 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 21; `ORC-YQK2D3NMR3` |  |
| -52.582 kJ/mol-atom | Al2Zr |  | 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 27; `ORC-REDEI4WIUL.e32c3c` |  |
| -52.23 kJ/mol-atom | Al2Zr | 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 26; `ORC-RWVHGBYX6N` |  |
| -52.1 kJ/mol-atom | Al2Zr | 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 28; `ORC-GVCG5ANLZW` |  |
| -52.02 kJ/mol-atom | Al2Zr | 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 27; `ORC-U7VUYIH7ZI` |  |
| -52.01 kJ/mol-atom | Al2Zr | 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 25; `ORC-J72XUHCGEC` |  |
| -51.602 kJ/mol-atom | Al2Zr |  | 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 28; `ORC-MSHJK7FOE5.d998b9` |  |
| -51.6 kJ/mol-atom | Al2Zr | 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 29; `ORC-A5IA6HOJT4` |  |
| -51.6 kJ/mol-atom | Al2Zr | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015 | Table 2, p. 4, row 22; `ORC-XPQKUA6KSE` |  |
| -51.446 kJ/mol-atom | Al2Zr |  | 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 29; `ORC-JXXO4PABKR.dc34c7` |  |
| -51.446 unknown | Al2Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018 | Table 3, p. 9, row 69; `ORC-PTX6FUVV5D.2eab1b` |  |
| -47.84 kJ/mol-atom | Al2Zr | 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 24; `ORC-7LVQHH7EKL` |  |
| -45.81 kJ/mol-atom | Al2Zr |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Saunders 1989_ | Table 4, p. 7, row 25; `ORC-33URECZ6HH.67529d` |  |
| -45.81 kJ/mol-atom | Al2Zr | 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 20; `ORC-JKJYU73MIG` |  |
| -45.8 kJ/mol-atom | ZrAl2 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001; _cites Saunders 1989_ | Table 2, p. 2, row 25; `ORC-3XJ3XR2ZPB` |  |
| -45.8 kJ/mol-atom | Al2Zr |  | 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 24; `ORC-FGR4IDO453.d73613` |  |
| -45.8 kJ/mol-atom | Al2Zr | 1 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Saunders 1986 | Table 4, p. 8, row 9; `ORC-JJQXV7GNNK.0753ac` |  |
| -45.8 unknown | Al2Zr |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Saunders 1988_ | Table 3, p. 9, row 77; `ORC-OORIQT5Q2O.4b0cc3` |  |
| -45.54 kJ/mol-atom | Al2Zr | 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 19; `ORC-BTWZEFMCBF` |  |
| -45.536 kJ/mol-atom | Al2Zr |  | 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 26; `ORC-2T5RSR2E6B.f79f20` |  |
| -45.536 unknown | Al2Zr |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Murray 1992_ [doi](https://doi.org/10.1007/bf02667556) | Table 3, p. 9, row 78; `ORC-HMCLP5UQ7P.13731c` |  |
| -44.36 kJ/mol-atom | Al2Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Saunders 1986 | Table 2, p. 5, row 4; `ORC-U5L2RMYK7I.58fabb` |  |
| -53.327 unknown | Al2Zr |  | DFT | ab initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Ghosh 2005_ [doi](https://doi.org/10.1016/j.actamat.2005.03.028) | Table 3, p. 9, row 72; `ORC-2FVMRZILEC.7a67eb` |  |
| -53.327 kJ/mol-atom | Al2Zr |  | 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 18; `ORC-Z4JEAL3NQ7.79a379` |  |
| -52.23 unknown | Al2Zr |  | DFT | ab initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Wang 2011_ [doi](https://doi.org/10.1016/j.calphad.2011.09.009) | Table 3, p. 9, row 71; `ORC-EN4P23X22M.78cc66` |  |
| -52.23 kJ/mol-atom | Al2Zr |  | 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 17; `ORC-Z6H2PBEBM7.8fa350` |  |
| -51.603 kJ/mol-atom | Al2Zr |  | 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 16; `ORC-3NXRUACLWL.3f72f0` |  |
| -51.603 unknown | Al2Zr |  | DFT | ab initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Duan 2014_ [doi](https://doi.org/10.1016/j.jallcom.2013.12.079) | Table 3, p. 9, row 70; `ORC-DKFATTWXFC.7eb830` |  |
| -47.837 kJ/mol-atom | Al2Zr |  | 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 19; `ORC-6T3SZG62DA.137066` |  |

### 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 Al2Zr

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -56.3 | kJ/mol-atom | 2.2 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -54 | unknown | 4 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | 4 |
| -54 | kJ/mol-atom | 4 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 4 |
| -54 | kJ/mol-atom |  | 0.5 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -52.1 | kJ/mol-atom | 1.6 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -52.1 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -52.1 | kJ/mol-atom | 1.6 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -51.3 | kJ/mol-atom | 4.3 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 4.3 |
| -51.3 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -51.3 | kJ/mol-atom | 4.3 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 4.3 |
| -51.3 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -45.83 | kJ/mol-atom |  | 0.005 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -45.81 | kJ/mol-atom |  | 0.005 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -44 | kJ/mol-atom |  | 0.5 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -44 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| 52.1 | unknown | 1.6 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | 1.6 |
| -58.257 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -53.32 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -52.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -52.6 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -52.6 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -52.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -52.582 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -52.23 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -52.1 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -52.02 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -52.01 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -51.602 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -51.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -51.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -51.446 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -51.446 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -47.84 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.81 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.81 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.8 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.8 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.8 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.8 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -45.54 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.536 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -45.536 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -44.36 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -53.327 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -53.327 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -52.23 | unknown |  | 0.005 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -52.23 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -51.603 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -51.603 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -47.837 | 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 Al2Zr

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaaecq | -51.892 | -0.537823 | P6_3/mmc | 0 | 0 | no |
| OQMD | oqmd-9987 | -52.115 | -0.54014 | P63/mmc | 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. 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)
3. 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)
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/).