# Al3Zr: enthalpy of formation

> Enthalpy of formation of Al3Zr: 64 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID.

HTML: https://data.orchid-project.org/compounds/Al3Zr.html · Markdown: https://data.orchid-project.org/compounds/Al3Zr.md

64 accepted literature formation-enthalpy value(s) (experimental 13, model 35, DFT 16); experimental median -48.4 kJ/mol-atom (n = 9); Materials Project -47.013 kJ/mol-atom (mp-aaaaaapf); OQMD -47.081 kJ/mol-atom (oqmd-18198).

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

## Literature values

Table: Enthalpy of formation of Al3Zr reported in the literature (64)

| Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote |
|---:|---|---:|---|---|---|---|---|---|
| -51.6 kJ/mol-atom ± 1.2 | Al3Zr | 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 8; `ORC-QWP2U4AGDG.39c2ec` |  |
| -49 kJ/mol-atom ± 4 | Al3Zr | 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 6; `ORC-HOI7QSZAVE.096a2f` |  |
| -49 unknown ± 4 | Al3Zr | 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 85; `ORC-UCWQKBC7FG.65abb9` |  |
| -49 kJ/mol-atom | ZrAl3 | 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 27; `ORC-Z6RCA33V5E` |  |
| -48.4 kJ/mol-atom ± 1.3 | Al3Zr | 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 2; `ORC-6XHHBQTLFH.cd6016` |  |
| -48.4 kJ/mol-atom | ZrAl3 | 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 29; `ORC-KXHICDYLWJ` |  |
| -48.4 kJ/mol-atom ± 1 | Al3Zr | 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 7; `ORC-T3JD7PIN5A.28e98b` |  |
| -48.4 unknown ± 1.3 | Al3Zr | 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 87; `ORC-TFX62OL7ZT.3b3559` |  |
| -48 unknown ± 4 | Al3Zr | 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 22; `ORC-2WZKFCT5RT.1d97f7` |  |
| -44 unknown | Al3Zr | 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 86; `ORC-4JLPU5GNQQ.8e48b8` |  |
| -44 kJ/mol-atom | ZrAl3 | 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 28; `ORC-Z6773SY33I` |  |
| -40.75 kJ/mol-atom | Al3Zr | 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 1; `ORC-AL6RYHCFFB.10edad` |  |
| -40.75 kJ/mol-atom | Al3Zr | 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 1; `ORC-MALFDLVR2A` |  |
| -187.12 unknown | Al3Zr- D023 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [6] Khvan 2018; _cites Fischer 2015_ [doi](https://doi.org/10.1007/s11669-015-0398-y) | Table 1, p. 4, row 21; `ORC-2VAGOSHC7X` |  |
| -52.87 kJ/mol-atom | Al3Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020 | Table 4, p. 7, row 1; `ORC-YHT2D2W5PF.593eef` |  |
| -51.5 unknown | Al3Zr |  | 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 25; `ORC-MLNB2DPM34.967791` |  |
| -49.11 kJ/mol-atom | Al3Zr | 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 8; `ORC-OTL3XTFV3R` |  |
| -48.541 kJ/mol-atom | Al3Zr |  | 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 12; `ORC-I6MQSESR5L.44fd5e` |  |
| -48.5 unknown | Al3Zr |  | 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 90; `ORC-6UABZB4DM4.17c19a` |  |
| -48.5 kJ/mol-atom | Al3Zr | 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 5; `ORC-7B2XPF6LGK` |  |
| -48.5 kJ/mol-atom | ZrAl3 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001 | Table 2, p. 2, row 31; `ORC-MZ6JQHRQW2` |  |
| -47.17 kJ/mol-atom | Al3Zr | 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 10; `ORC-CKHZ7C4VP4` |  |
| -47.09 kJ/mol-atom | Al3Zr | 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 14; `ORC-HGOS3BPTSD` |  |
| -46.97 kJ/mol-atom | Al3Zr | 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 13; `ORC-GLMUOVHZOG` |  |
| -46.78 kJ/mol-atom | Al3Zr | 298.15 | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [4] Fischer 2015 | Table 2, p. 4, row 7; `ORC-6FRRLGVC4X` |  |
| -46.78 kJ/mol-atom | Al3Zr | 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 15; `ORC-MZSYEDSIRU` |  |
| -46.779 kJ/mol-atom | Al3Zr |  | 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 13; `ORC-RLP347AQHC.29ac6d` |  |
| -46.77 kJ/mol-atom | Al3Zr | 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 11; `ORC-AIL7DCYPGD` |  |
| -46.63 unknown | Al3Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018 | Table 3, p. 9, row 80; `ORC-GTZFBNFLK3.bcddf6` |  |
| -44.321 unknown | Al3Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018 | Table 3, p. 9, row 81; `ORC-4CW6NJITPA.0cb668` |  |
| -44.321 kJ/mol-atom | Al3Zr |  | 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 14; `ORC-F3QV6V2KAJ.d38325` |  |
| -44.3 kJ/mol-atom | Al3Zr | 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 3; `ORC-UB5CYH435K` |  |
| -44.298 unknown | Al3Zr |  | 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 89; `ORC-5MMGGGTNUZ.932273` |  |
| -44.298 kJ/mol-atom | Al3Zr |  | 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 11; `ORC-INEXYXIMX6.b6e6c1` |  |
| -43.012 unknown | Al3Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018 | Table 3, p. 9, row 17; `ORC-FE57UO2DHM.7b5537` |  |
| -40.63 kJ/mol-atom | Al3Zr | 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 4; `ORC-A6PBYPD7XK` |  |
| -40.6 kJ/mol-atom | Al3Zr |  | 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 9; `ORC-A3FEXYVVIN.1e56a9` |  |
| -40.6 kJ/mol-atom | Al3Zr | 1 | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Saunders 1986 | Table 4, p. 8, row 8; `ORC-GH7JXE7WXN.bd47b8` |  |
| -40.6 kJ/mol-atom | Al3Zr | 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 6; `ORC-L7TZCWZXVC` |  |
| -40.5 kJ/mol-atom | ZrAl3 |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [3] T 2001; _cites Saunders 1989_ | Table 2, p. 2, row 30; `ORC-BZNGPP2SGN` |  |
| -40.5 unknown | Al3Zr |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Saunders 1988_ | Table 3, p. 9, row 88; `ORC-W4GTYD5HAW.9c503b` |  |
| -40.5 kJ/mol-atom | Al3Zr |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [1] Long 2020; _cites Saunders 1989_ | Table 4, p. 7, row 10; `ORC-ZVO4OOOWRD.0fd6a0` |  |
| -39.973 unknown | Al3Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018 | Table 3, p. 9, row 18; `ORC-DMSRRXYPJM.2529e2` |  |
| -39.59 kJ/mol-atom | Al3Zr | 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 9; `ORC-2MM7X7BAGN` |  |
| -39.52 kJ/mol-atom | Al3Zr |  | model |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [5] Saunders 1986 | Table 2, p. 5, row 2; `ORC-TDVWMXB33P.3d7979` |  |
| -39 unknown | Al3Zr |  | 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 24; `ORC-QDF2PI6WJJ.8dcf65` |  |
| -37.8 kJ/mol-atom | Al3Zr | 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 12; `ORC-P44IARKQYD` |  |
| -36.2 unknown | Al3Zr |  | model | CALPHAD | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [2] Tamim 2018; _cites Saunders 1988_ | Table 3, p. 9, row 23; `ORC-OR7FJUJCTO.00d2ba` |  |
| -188.5 eV/kJ mol−1 | Al3Zr- D023 | 0 | DFT |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [6] Khvan 2018 | Table 1, p. 4, row 5; `ORC-S547AP7AF2.78abc3` |  |
| -178.5 eV/kJ mol−1 | Al3Zr_L12 | 0 | DFT | ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [6] Khvan 2018 | Table 1, p. 4, row 15; `ORC-HUWIIUUD2W.b0e15a` |  |
| -178.4 eV/kJ mol−1 | Al3Zr- D022 | 0 | DFT |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [6] Khvan 2018 | Table 1, p. 4, row 4; `ORC-7NVGT4NN6B.e80db3` |  |
| -49.106 unknown | Al3Zr |  | 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 84; `ORC-BQR2WE25AS.2f0209` |  |
| -49.106 kJ/mol-atom | Al3Zr |  | 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 4; `ORC-ZX7QIG4B7C.6f7578` |  |
| -46.78 kJ/mol-atom | Al3Zr |  | 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 2; `ORC-NO6I3SSIAW.c77c66` |  |
| -46.78 unknown | Al3Zr |  | 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 82; `ORC-TNTF5GJBGO.bcea28` |  |
| -46.77 kJ/mol-atom | Al3Zr |  | 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 3; `ORC-AQAT7EZFTP.031ed7` |  |
| -46.77 unknown | Al3Zr |  | 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 83; `ORC-JNRWRTWY7K.056965` |  |
| -39.593 kJ/mol-atom | Al3Zr |  | 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 5; `ORC-BH4X53R6KG.ede40b` |  |
| -37.599 unknown | Al3Zr |  | 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 21; `ORC-ZWTKMR55JB.9a64b5` |  |
| -36.02 unknown | Al3Zr |  | 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 20; `ORC-MBBDH3Q6WV.6f4918` |  |
| -35.308 unknown | Al3Zr |  | 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 19; `ORC-2MGH4MBQQ3.1c898a` |  |
| -1.954 eV/f.u. | Al3Zr- D023 | 0 | DFT |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [6] Khvan 2018 | Table 1, p. 4, row 5; `ORC-S547AP7AF2.19a2b9` |  |
| -1.85 eV/f.u. | Al3Zr_L12 | 0 | DFT | ab-initio | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [6] Khvan 2018 | Table 1, p. 4, row 15; `ORC-HUWIIUUD2W.a81919` |  |
| -1.849 eV/f.u. | Al3Zr- D022 | 0 | DFT |  | [Al–Zr](https://data.orchid-project.org/systems/AL-ZR.html) | [6] Khvan 2018 | Table 1, p. 4, row 4; `ORC-7NVGT4NN6B.c47178` |  |

### 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 Al3Zr

| Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective |
|---:|---|---:|---:|---|---:|---:|---:|---:|
| -51.6 | kJ/mol-atom | 1.2 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -49 | kJ/mol-atom | 4 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 4 |
| -49 | unknown | 4 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | 4 |
| -49 | kJ/mol-atom |  | 0.5 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -48.4 | kJ/mol-atom | 1.3 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -48.4 | kJ/mol-atom |  | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -48.4 | kJ/mol-atom | 1 | 0.05 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -48.4 | unknown | 1.3 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | 1.3 |
| -48 | unknown | 4 | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | 4 |
| -44 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -44 | kJ/mol-atom |  | 0.5 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -40.75 | kJ/mol-atom |  | 0.005 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -40.75 | kJ/mol-atom |  | 0.005 | 3.5 (unknown, calibrated) |  |  |  | 3.5 |
| -187.12 | unknown |  | 0.005 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -52.87 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -51.5 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -49.11 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -48.541 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -48.5 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -48.5 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -48.5 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -47.17 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -47.09 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.97 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.78 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.78 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.779 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.77 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -46.63 | unknown |  | 0.005 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -44.321 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -44.321 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -44.3 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -44.298 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -44.298 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -43.012 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -40.63 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.6 | kJ/mol-atom |  | 5.000e-4 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.6 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.5 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -40.5 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -40.5 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39.973 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -39.59 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39.52 | kJ/mol-atom |  | 0.005 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -39 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -37.8 | kJ/mol-atom |  | 0.05 | 3.9 (model_calculated, calibrated) |  |  |  | 3.9 |
| -36.2 | unknown |  | 0.05 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -188.5 | eV/kJ mol−1 |  | 0.05 | 0.348 (dft, calibrated) |  |  |  | 0.348 |
| -178.5 | eV/kJ mol−1 |  | 0.05 | 0.348 (dft, calibrated) |  |  |  | 0.348 |
| -178.4 | eV/kJ mol−1 |  | 0.05 | 0.348 (dft, calibrated) |  |  |  | 0.348 |
| -49.106 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -49.106 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -46.78 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -46.78 | unknown |  | 0.005 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -46.77 | kJ/mol-atom |  | 0.005 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -46.77 | unknown |  | 0.005 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -39.593 | kJ/mol-atom |  | 5.000e-4 | 8.395 (dft, calibrated) |  |  |  | 8.395 |
| -37.599 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -36.02 | unknown |  | 0.005 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -35.308 | unknown |  | 5.000e-4 | unit 'unknown' not convertible to kJ/mol-atom |  |  |  | unit 'unknown' not convertible to kJ/mol-atom |
| -1.954 | eV/f.u. |  | 5.000e-4 | 0.348 (dft, calibrated) |  |  |  | 0.348 |
| -1.85 | eV/f.u. |  | 0.005 | 0.348 (dft, calibrated) |  |  |  | 0.348 |
| -1.849 | eV/f.u. |  | 5.000e-4 | 0.348 (dft, calibrated) |  |  |  | 0.348 |

## 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 Al3Zr

| Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical |
|---|---|---:|---:|---|---:|---:|---|
| Materials Project | mp-aaaaaapf | -47.013 | -0.487257 | I4/mmm | 0 | 0 | no |
| OQMD | oqmd-18198 | -47.081 | -0.487957 | I4/mmm | 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)
6. A.V. Khvan, D.G. Eskin, K.F. Starodub, A.T. Dinsdale, F. Wang, C. Fang et al., New insights into solidification and phase equilibria in the Al-Al3Zr system: Theoretical and experimental investigations, Journal of Alloys and Compounds 743, 626-638 (2018). [doi:10.1016/j.jallcom.2018.02.023](https://doi.org/10.1016/j.jallcom.2018.02.023)

## 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/).