# FeTi: enthalpy of formation > Enthalpy of formation of FeTi: 50 literature value(s) with sources, pages and quotes and DFT values (Materials Project / OQMD), from ORCHID. HTML: https://data.orchid-project.org/compounds/FeTi.html · Markdown: https://data.orchid-project.org/compounds/FeTi.md 50 accepted literature formation-enthalpy value(s) (experimental 14, model 28, DFT 4, unspecified 4); experimental median -27.805 kJ/mol-atom (n = 10); Materials Project -40.604 kJ/mol-atom (mp-aaaaaalt); OQMD -43.34 kJ/mol-atom (oqmd-19423). Systems: [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) ## Literature values Table: Enthalpy of formation of FeTi reported in the literature (50) | Value | Phase as printed | T (K) | Class | Method | System | Source | Location | Quote | |---:|---|---:|---|---|---|---|---|---| | -31.1 kJ/mol-atom ± 1.3 | FeTi | 1450 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [1] Jonsson 1998; _cites Gachon 1981_ [doi](https://doi.org/10.1016/0040-6031%2881%2987031-1) | Table I, p. 2, row 3; `ORC-333NWOR5VO.44d4cd` | | | -31.1 kJ/mol-atom ± 1.3 | FeTi | 1450 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Gachon 1981_ [doi](https://doi.org/10.1016/0040-6031%2881%2987031-1) | Table 3, p. 4, row 8; `ORC-F3UZL4Y5XM.045101` | | | -31 kJ/mol-atom | FeTi | 1440 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021; _cites Gachon 1983_ | Table 8, p. 8, row 17; `ORC-HLBWFQ6H5F` | | | -31 kJ/mol (basis unstated) | FeTi | 1450.15 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [4] Wang 2011; _cites Gachon 1983_ [doi](https://doi.org/10.1016/0364-5916%2883%2990024-x) | Table 4, p. 6, row 4; `ORC-N6K6R6QI7P` | | | -29.59 kJ/mol-atom | FeTi | 973 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021; _cites Dinsdale 1985_ | Table 8, p. 8, row 15; `ORC-7575BCM6YD` | | | -29.588 kJ/mol (basis unstated) | FeTi | 973.15 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [4] Wang 2011; _cites Dinsdale 1985_ | Table 4, p. 6, row 6; `ORC-L5N7JXCMOZ` | | | -27.81 kJ/mol-atom | FeTi | 1513 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021; _cites Dinsdale 1985_ | Table 8, p. 8, row 19; `ORC-EA7GPT2L22` | | | -27.807 kJ/mol (basis unstated) | FeTi | 1513.15 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [4] Wang 2011; _cites Dinsdale 1985_ | Table 4, p. 6, row 8; `ORC-FSGELE3STJ` | | | -27.8 kJ/mol-atom ± 4 | FeTi | 1513 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [1] Jonsson 1998; _cites Dinsdale 1981_ | Table I, p. 2, row 5; `ORC-T33M5YU6FU.28aef2` | | | -27.8 kJ/mol-atom ± 4 | FeTi | 1513 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Dinsdale 1985_ | Table 3, p. 4, row 15; `ORC-XQVQVNRKYW.f8b656` | | | -20.3 kJ/mol-atom ± 0.6 | FeTi | 298.15 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [1] Jonsson 1998; _cites Kubaschewski 1955_ [doi](https://doi.org/10.1016/0001-6160%2855%2990038-9) | Table I, p. 2, row 1; `ORC-MYG3MH7EK6.693c29` | | | -20.3 kJ/mol-atom ± 0.6 | FeTi | 298.15 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Kubaschewski 1957_ | Table 3, p. 4, row 1; `ORC-UI3EU3RWNT.09590c` | | | -20.292 kJ/mol (basis unstated) | FeTi | 298.15 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [4] Wang 2011; _cites Kubaschewski 1955_ [doi](https://doi.org/10.1016/0001-6160%2855%2990038-9) | Table 4, p. 6, row 2; `ORC-XQXCDCVC7C` | | | -20.29 kJ/mol-atom | FeTi | 298.15 | experimental | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021; _cites Dench 1955_ | Table 8, p. 8, row 13; `ORC-5H62YTPU5X` | | | -50.17 kJ/mol-atom | FeTi | 0 | model | FLASTO | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021; _cites Watson 1998_ [doi](https://doi.org/10.1103/physrevb.58.5981) | Table 8, p. 8, row 23; `ORC-CDUB5MQB5C` | | | -44.58 kJ/mol-atom | FeTi | 0 | model | FP method | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021 | Table 8, p. 8, row 20; `ORC-DB6C7WDW2X` | | | -32.19 kJ/mol-atom | FeTi | 1440 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021 | Table 8, p. 8, row 16; `ORC-ILT34YSRNK` | | | -32.1 kJ/mol-atom | FeTi | 1513 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021 | Table 8, p. 8, row 18; `ORC-UR2A2KBUF4` | | | -31.7 kJ/mol-atom | FeTi | 1450 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [1] Jonsson 1998 | Table I, p. 2, row 4; `ORC-JLO6JNNFPW.0fc07e` | | | -31.691 kJ/mol-atom | FeTi | 1450 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Jonsson 1998_ | Table 3, p. 4, row 13; `ORC-E2UZS5F742.3308d7` | | | -31.639 kJ/mol-atom | FeTi | 1513 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Jonsson 1998_ | Table 3, p. 4, row 20; `ORC-I7AYMGBTKI.10fc7a` | | | -31.6 kJ/mol-atom | FeTi | 1513 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [1] Jonsson 1998 | Table I, p. 2, row 6; `ORC-EYG3LVACYB.987171` | | | -29.868 kJ/mol-atom | FeTi | 1450 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998 | Table 3, p. 4, row 14; `ORC-2PW3YY65TB.a3f75e` | | | -29.816 kJ/mol-atom | FeTi | 1513 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998 | Table 3, p. 4, row 21; `ORC-FWATVTZYBW.2e53a3` | | | -28 kJ/mol-atom | FeTi | 0 | model | Miedema | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021; _cites Miedema 1981_ | Table 8, p. 8, row 21; `ORC-32JE3R52ZF` | | | -27.67 kJ/mol-atom | FeTi | 973 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021 | Table 8, p. 8, row 14; `ORC-IURYUQW3MJ` | | | -27.51 kJ/mol-atom | FeTi | 1450 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Haft 1994_ | Table 3, p. 4, row 12; `ORC-RSWVCMOEVI.7454dd` | | | -27.297 kJ/mol-atom | FeTi | 1513 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Haft 1994_ | Table 3, p. 4, row 19; `ORC-FYWZAMRWD7.4ba14c` | | | -25.692 kJ/mol-atom | FeTi | 1450 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Rand 1998_ | Table 3, p. 4, row 11; `ORC-236QMIRS5C.5729eb` | | | -25.639 kJ/mol-atom | FeTi | 1513 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Rand 1998_ | Table 3, p. 4, row 18; `ORC-N3FY4BGZC3.098868` | | | -24.58 kJ/mol-atom | FeTi | 298.15 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021 | Table 8, p. 8, row 12; `ORC-S2FW6FYPA3` | | | -24.486 kJ/mol-atom | FeTi | 1450 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Balasubramanian 1989_ | Table 3, p. 4, row 10; `ORC-HYIEUUDHXK.05ac8b` | | | -24.4 kJ/mol-atom | FeTi | 298.15 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [1] Jonsson 1998 | Table I, p. 2, row 2; `ORC-RDRHNUXZ4D.b0b4c2` | | | -24.399 kJ/mol-atom | FeTi | 298.15 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Jonsson 1998_ | Table 3, p. 4, row 6; `ORC-B7LRK5Z3DT.37f5a2` | | | -24.272 kJ/mol-atom | FeTi | 1513 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Balasubramanian 1989_ | Table 3, p. 4, row 17; `ORC-JG2KXG2NVF.1bba01` | | | -22.576 kJ/mol-atom | FeTi | 298.15 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998 | Table 3, p. 4, row 7; `ORC-7I5GUHWASY.d300c3` | | | -22.25 kJ/mol-atom | FeTi | 298.15 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Haft 1994_ | Table 3, p. 4, row 5; `ORC-CJ5EJU35L4.3107fa` | | | -19.225 kJ/mol-atom | FeTi | 298.15 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Balasubramanian 1989_ | Table 3, p. 4, row 3; `ORC-6Y7Y4MB4LQ.8caf08` | | | -18.39 kJ/mol-atom | FeTi | 298.15 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Rand 1998_ | Table 3, p. 4, row 4; `ORC-Y5KLP2OYWJ.9fd02f` | | | -16.824 kJ/mol-atom | FeTi | 298.15 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Murray 1987_ | Table 3, p. 4, row 2; `ORC-2SUJ4KAEJS.2f74e8` | | | 12.055 kJ/mol-atom | FeTi | 1450 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Murray 1987_ | Table 3, p. 4, row 9; `ORC-RQ4BFCC5WQ.beef01` | | | 16.375 kJ/mol-atom | FeTi | 1513 | model | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [2] Dumitrescu 1998; _cites Murray 1987_ | Table 3, p. 4, row 16; `ORC-AVMJJOFCI6.aa805e` | | | -46.5 kJ/mol-atom | FeTi | 0 | DFT | FP-LAPW | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021; _cites Ohtani 2004_ [doi](https://doi.org/10.2355/isijinternational.44.1738) | Table 8, p. 8, row 22; `ORC-2TSCNYFR7T` | | | -44.58 kJ/mol-atom | FeTi | 0 | DFT | first-principles | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021 | Table 5, p. 3, row 16; `ORC-HB35ZYPL3C.6be2ff` | | | 74.45 kJ/mol-atom | FeTi | 0 | DFT | first-principles | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021 | Table 5, p. 3, row 18; `ORC-4PASNXFJ6A.3c2458` | | | 95 kJ/mol-atom | FeTi | 0 | DFT | first-principles | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [3] Santhy 2021 | Table 5, p. 3, row 17; `ORC-QY5OC3G4CV.cb68b7` | | | -28.4 kJ/mol (basis unstated) | FeTi | 1450.15 | unspecified | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [4] Wang 2011 | Table 4, p. 6, row 3; `ORC-6MF5JBGZE3` | | | -28.3 kJ/mol (basis unstated) | FeTi | 1513.15 | unspecified | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [4] Wang 2011 | Table 4, p. 6, row 7; `ORC-UFBCATG7VN` | | | -25.6 kJ/mol (basis unstated) | FeTi | 973.15 | unspecified | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [4] Wang 2011 | Table 4, p. 6, row 5; `ORC-OWNEPKJKT2` | | | -23.6 kJ/mol (basis unstated) | FeTi | 298.15 | unspecified | | [Fe–Ti](https://data.orchid-project.org/systems/FE-TI.html) | [4] Wang 2011 | Table 4, p. 6, row 1; `ORC-7EBY6MPQAK` | | ### 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 FeTi | Value | Unit | Printed | Reading | Method (class, basis) | Composition | Scatter | Conversion | Effective | |---:|---|---:|---:|---|---:|---:|---:|---:| | -31.1 | kJ/mol-atom | 1.3 | 0.05 | 3.5 (unknown, calibrated) | | | | 3.5 | | -31.1 | kJ/mol-atom | 1.3 | 0.05 | 3.5 (unknown, calibrated) | | | | 3.5 | | -31 | kJ/mol-atom | | 0.5 | 3.5 (unknown, calibrated) | | | | 3.5 | | -31 | kJ/mol (basis unstated) | | 5.000e-4 | 7 (unknown, calibrated) | | | | 7 | | -29.59 | kJ/mol-atom | | 0.005 | 3.5 (unknown, calibrated) | | | | 3.5 | | -29.588 | kJ/mol (basis unstated) | | 5.000e-4 | 7 (unknown, calibrated) | | | | 7 | | -27.81 | kJ/mol-atom | | 0.005 | 3.5 (unknown, calibrated) | | | | 3.5 | | -27.807 | kJ/mol (basis unstated) | | 5.000e-4 | 7 (unknown, calibrated) | | | | 7 | | -27.8 | kJ/mol-atom | 4 | 0.05 | 3.5 (unknown, calibrated) | | | | 4 | | -27.8 | kJ/mol-atom | 4 | 0.05 | 3.5 (unknown, calibrated) | | | | 4 | | -20.3 | kJ/mol-atom | 0.6 | 0.05 | 3.5 (unknown, calibrated) | | | | 3.5 | | -20.3 | kJ/mol-atom | 0.6 | 0.05 | 3.5 (unknown, calibrated) | | | | 3.5 | | -20.292 | kJ/mol (basis unstated) | | 5.000e-4 | 7 (unknown, calibrated) | | | | 7 | | -20.29 | kJ/mol-atom | | 0.005 | 3.5 (unknown, calibrated) | | | | 3.5 | | -50.17 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -44.58 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -32.19 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -32.1 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -31.7 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -31.691 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -31.639 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -31.6 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -29.868 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -29.816 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -28 | kJ/mol-atom | | 0.5 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -27.67 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -27.51 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -27.297 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -25.692 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -25.639 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -24.58 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -24.486 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -24.4 | kJ/mol-atom | | 0.05 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -24.399 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -24.272 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -22.576 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -22.25 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -19.225 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -18.39 | kJ/mol-atom | | 0.005 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -16.824 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | 12.055 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | 16.375 | kJ/mol-atom | | 5.000e-4 | 3.9 (model_calculated, calibrated) | | | | 3.9 | | -46.5 | kJ/mol-atom | | 0.05 | 3.929 (dft, calibrated) | | | | 3.929 | | -44.58 | kJ/mol-atom | | 0.005 | 3.929 (dft, calibrated) | | | | 3.929 | | 74.45 | kJ/mol-atom | | 0.005 | 3.929 (dft, calibrated) | | | | 3.929 | | 95 | kJ/mol-atom | | 0.05 | 3.929 (dft, calibrated) | | | | 3.929 | | -28.4 | kJ/mol (basis unstated) | | 5.000e-4 | 7 (unknown, calibrated) | | | | 7 | | -28.3 | kJ/mol (basis unstated) | | 5.000e-4 | 7 (unknown, calibrated) | | | | 7 | | -25.6 | kJ/mol (basis unstated) | | 5.000e-4 | 7 (unknown, calibrated) | | | | 7 | | -23.6 | kJ/mol (basis unstated) | | 5.000e-4 | 7 (unknown, calibrated) | | | | 7 | ## 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 FeTi | Source | Entry | kJ/mol-atom | eV/atom | Space group | E above hull (kJ/mol-atom) | E above hull (eV/atom) | Theoretical | |---|---|---:|---:|---|---:|---:|---| | Materials Project | mp-aaaaaalt | -40.604 | -0.42083 | Pm-3m | 0 | 0 | no | | OQMD | oqmd-19423 | -43.34 | -0.449193 | Pm-3m | 0.1275 | 0.0013 | 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. Stefan Jonsson, Assessment of the Fe-Ti system, Metall Mater Trans B 29, 361-370 (1998). [doi:10.1007/s11663-998-0113-z](https://doi.org/10.1007/s11663-998-0113-z) 2. L. F. S. Dumitrescu, M. Hillert, N. Sounders, Comparison of Fe-Ti assessments, JPE 19, 441-448 (1998). [doi:10.1361/105497198770341923](https://doi.org/10.1361/105497198770341923) 3. K. Santhy, K.C. Hari Kumar, Thermodynamic modelling of magnetic laves phase in Fe–Ti system using first principle method, Intermetallics 128, 106978 (2021). [doi:10.1016/j.intermet.2020.106978](https://doi.org/10.1016/j.intermet.2020.106978) 4. C.P. Wang, J.P. Zheng, Y. Yu, H.F. Hu, X.J. Liu, Experimental investigation and thermodynamic calculation of the phase equilibria in the Fe–Nb–Ti ternary system, Materials Chemistry and Physics 130, 806-814 (2011). [doi:10.1016/j.matchemphys.2011.07.071](https://doi.org/10.1016/j.matchemphys.2011.07.071) ## 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=\, carrying only the record id, source and value; [how to contribute](https://orchid-project.org/contribute/).