# N–Zr system

> N–Zr system: 35 accepted literature values (formation 26, crystal structure 6, heat capacity / entropy / enthalpy 3) and 0 calculated phase diagram(s) from ORCHID, each value with evidence class, source, page and quote.

HTML: https://data.orchid-project.org/systems/N-ZR.html · Markdown: https://data.orchid-project.org/systems/N-ZR.md

35 accepted literature values from 1 paper(s) (experimental 22, model 1, DFT 12); 0 calculated phase diagram(s). 3 further extracted value(s) not accepted by the reader-agreement checks are only in the JSON/CSV.

Data: [JSON](https://data.orchid-project.org/literature/systems/N-ZR.json) · [CSV](https://data.orchid-project.org/systems/N-ZR.csv) · [interactive explorer](https://orchid-project.org/data-explorer/#N-ZR) · [phases (6)](https://data.orchid-project.org/phases/pages/N-ZR.html) · [papers (bibliography)](https://data.orchid-project.org/bibliography/pages/systems/N-ZR.html) · [Markdown](https://data.orchid-project.org/systems/N-ZR.md)

Table: Accepted values by evidence class

| Evidence class | Values |
|---|---:|
| experimental | 22 |
| model | 1 |
| DFT | 12 |

Table: Accepted values by property group

| Property group | Values |
|---|---:|
| formation | 26 |
| heat capacity / entropy / enthalpy | 3 |
| crystal structure | 6 |

Convex hulls: [Materials Project DFT hull](https://data.orchid-project.org/hulls/dft-mp/N/N-ZR.json) · [OQMD DFT hull](https://data.orchid-project.org/hulls/dft-oqmd/N/N-ZR.json) · [CALPHAD hull ZrN-04Ma](https://data.orchid-project.org/hulls/calphad-sgte/N/N-ZR--ZrN-04Ma.json)

## Formation enthalpies

Literature values in kJ/mol-atom where the per-atom basis is known. DFT columns: the lowest-energy entry at the same composition (Materials Project 2026.04.13, OQMD v1.8; different energy references, never averaged), from [dft_parity.json](https://data.orchid-project.org/literature/dft_parity.json).

Table: Enthalpies of formation, N–Zr system (26)

| Phase | Compound | Value | T (K) | Class | MP DFT (kJ/mol-atom) | OQMD DFT (kJ/mol-atom) | Source | Location | Quote |
|---|---|---:|---:|---|---:|---:|---|---|---|
| (αZr) |  | -61.703 kJ/mol-atom | 298.15 | experimental |  |  | [1] Ma 2004; _cites Galbraikh 1970_ | Table 2, p. 2, row 13; `ORC-LI75RO5UOF.0e04e4` |  |
| ZrN |  | -208.299 kJ/mol-atom | 0 | DFT |  |  | [1] Ma 2004 | Table 3, p. 3, row 2; `ORC-4JQVV3PXLX` |  |
| ZrN | [ZrN](https://data.orchid-project.org/compounds/ZrN.html) | -203 kJ/mol-atom |  | model | -179.476 (mp-aaaaacaa) | -172.271 (oqmd-2170562) | [1] Ma 2004; _cites Fernandez 1992_ [doi](https://doi.org/10.1103/physrevb.45.11557) | Table 3, p. 3, row 11; `ORC-65SIUZEL4Y` |  |
| ZrN | [ZrN](https://data.orchid-project.org/compounds/ZrN.html) | -184.515 kJ/mol-atom | 298.15 | experimental | -179.476 (mp-aaaaacaa) | -172.271 (oqmd-2170562) | [1] Ma 2004; _cites Galbraikh 1970_ | Table 2, p. 2, row 18; `ORC-2S4RICR2I2` |  |
| ZrN | [ZrN](https://data.orchid-project.org/compounds/ZrN.html) | -184.515 kJ/mol-atom | 298.15 | experimental | -179.476 (mp-aaaaacaa) | -172.271 (oqmd-2170562) | [1] Ma 2004; _cites Galbraikh 1970_ | Table 3, p. 3, row 9; `ORC-5TQGCKQWLN` |  |
| ZrN | [ZrN](https://data.orchid-project.org/compounds/ZrN.html) | -183.887 kJ/mol-atom | 298.15 | experimental | -179.476 (mp-aaaaacaa) | -172.271 (oqmd-2170562) | [1] Ma 2004; _cites Smagina 1961_ | Table 2, p. 2, row 17; `ORC-MXSGT23H34` |  |
| ZrN | [ZrN](https://data.orchid-project.org/compounds/ZrN.html) | -183.887 kJ/mol-atom | 298.15 | experimental | -179.476 (mp-aaaaacaa) | -172.271 (oqmd-2170562) | [1] Ma 2004; _cites Smagina 1961_ | Table 3, p. 3, row 8; `ORC-XXEI5GGVM3` |  |
| ZrN | [ZrN](https://data.orchid-project.org/compounds/ZrN.html) | -182.75 kJ/mol-atom | 298.15 | experimental | -179.476 (mp-aaaaacaa) | -172.271 (oqmd-2170562) | [1] Ma 2004; _cites Brandes 1983_ | Table 2, p. 2, row 19; `ORC-AZGIARAFDR` |  |
| ZrN | [ZrN](https://data.orchid-project.org/compounds/ZrN.html) | -182.75 kJ/mol-atom | 298.15 | experimental | -179.476 (mp-aaaaacaa) | -172.271 (oqmd-2170562) | [1] Ma 2004; _cites Brandes 1983_ | Table 3, p. 3, row 10; `ORC-OOLIA2EMJD` |  |
| ZrN |  | -166.448 kJ/mol-atom | 0 | DFT |  |  | [1] Ma 2004 | Table 3, p. 3, row 1; `ORC-AFEDLPSM2Q` |  |
| ZrN0.5 |  | -219.829 kJ/mol-atom | 0 | DFT |  |  | [1] Ma 2004 | Table 4, p. 3, row 3; `ORC-HHS33ED37A.ee4215` |  |
| ZrN0.5 |  | -130.064 kJ/mol-atom | 0 | DFT |  |  | [1] Ma 2004 | Table 4, p. 3, row 4; `ORC-I5LXTETNSJ.97ec1d` |  |
| ZrN3 |  | 67.3936 kJ/mol-atom | 0 | DFT |  |  | [1] Ma 2004 | Table 4, p. 3, row 2; `ORC-MEZEELF2S3.15e327` |  |
| ZrN3 |  | 108.517 kJ/mol-atom | 0 | DFT |  |  | [1] Ma 2004 | Table 4, p. 3, row 1; `ORC-D53VJ4EBKD.65df80` |  |
| ZrNy |  | 340.166 kJ/mol (basis unstated) | 298.15 | experimental |  |  | [1] Ma 2004; _cites Smagina 1961_ | Table 2, p. 2, row 27; `ORC-5V5TMFDA7X` |  |
| ZrNy |  | 347.224 kJ/mol (basis unstated) | 298.15 | experimental |  |  | [1] Ma 2004; _cites Smagina 1961_ | Table 2, p. 2, row 26; `ORC-5EVVFGQR4I` |  |
| ZrNy |  | 364.828 kJ/mol (basis unstated) | 298.15 | experimental |  |  | [1] Ma 2004; _cites Smagina 1961_ | Table 2, p. 2, row 22; `ORC-GCPIR7CCVI` |  |
| ZrNy |  | 370.262 kJ/mol (basis unstated) | 298.15 | experimental |  |  | [1] Ma 2004; _cites Hoch 1955_ [doi](https://doi.org/10.1021/ja01607a015) | Table 2, p. 2, row 24; `ORC-OSKRTELVRD` |  |
| ZrNy |  | 371.162 kJ/mol (basis unstated) | 298.15 | experimental |  |  | [1] Ma 2004; _cites Galbraikh 1970_ | Table 2, p. 2, row 23; `ORC-3JCLMD7FGO` |  |
| ZrNy |  | 373.96 kJ/mol (basis unstated) | 298.15 | experimental |  |  | [1] Ma 2004; _cites Galbraikh 1970_ | Table 2, p. 2, row 25; `ORC-LKMKITCY35` |  |
| ZrNy |  | 384.046 kJ/mol (basis unstated) | 298.15 | experimental |  |  | [1] Ma 2004; _cites Galbraikh 1970_ | Table 2, p. 2, row 21; `ORC-LLC2XZVFCW` |  |
| bcc |  | 434.069 kJ/mol (basis unstated) | 0 | DFT |  |  | [1] Ma 2004 | Table 4, p. 3, row 1; `ORC-D53VJ4EBKD.7a37c9` |  |
| bcc |  | 1078.3 kJ/mol (basis unstated) | 0 | DFT |  |  | [1] Ma 2004 | Table 4, p. 3, row 2; `ORC-MEZEELF2S3.ee027f` |  |
| hcp |  | -329.743 kJ/mol (basis unstated) | 0 | DFT |  |  | [1] Ma 2004 | Table 4, p. 3, row 3; `ORC-HHS33ED37A.30e009` |  |
| hcp |  | -195.096 kJ/mol (basis unstated) | 0 | DFT |  |  | [1] Ma 2004 | Table 4, p. 3, row 4; `ORC-I5LXTETNSJ.fa5fa5` |  |
| αZr |  | -93.366 kJ/mol-atom | 298.15 | experimental |  |  | [1] Ma 2004; _cites Galbraikh 1970_ | Table 2, p. 2, row 14; `ORC-TDKQYWMQ63.00a265` |  |

## Other properties

### Heat capacity / entropy / enthalpy (3)

Table: Heat capacity / entropy / enthalpy, N–Zr system

| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---:|---:|---|---|---|---|---|
| Entropy; _printed: S298 K_ | 19.45 J/mol-atom/K | 298.15 | ZrN; _alloy: Zr 0.5_ | experimental | [1] Ma 2004; _cites Brandes 1983_ | Table 2, p. 2, row 16; `ORC-ER235CFZHY` |  |
| Entropy; _printed: S298 K_ | 19.2 J/mol-atom/K | 298.15 | ZrN; _alloy: Zr 0.5_ | experimental | [1] Ma 2004; _cites Storms 1964_ | Table 2, p. 2, row 15; `ORC-ZU4TKNVCY7` |  |
| Heat capacity; _printed: Cp298K_ | 20.2 J/mol-atom/K | 298.15 | ZrN; _alloy: Zr 0.5_ | experimental | [1] Ma 2004; _cites Storms 1964_ | Table 2, p. 2, row 20; `ORC-SPLMZTGDQS` |  |

### Crystal structure (6)

Table: Crystal structure, N–Zr system

| Property | Value | T (K) | Phases / composition | Class | Source | Location | Quote |
|---|---:|---:|---|---|---|---|---|
| Lattice a; _printed: a_ | 4.62 Å | 0 | ZrN; _alloy: Zr 0.5_ | DFT | [1] Ma 2004 | Table 3, p. 3, row 2; `ORC-4SITXGN36V` |  |
| Lattice a; _printed: a_ | 4.55 Å | 0 | ZrN; _alloy: Zr 0.5_ | DFT | [1] Ma 2004 | Table 3, p. 3, row 1; `ORC-LHIDZS77WJ` |  |
| Lattice a; _printed: a_ | 4.585 Å | 298.15 | ZrN; _alloy: Zr 0.5_ | experimental | [1] Ma 2004; _cites Inorganic_ | Table 3, p. 3, row 3; `ORC-JZVY3DIAUR` |  |
| Lattice a; _printed: a_ | 4.63 Å | 298.15 | ZrN; _alloy: Zr 0.5_ | experimental | [1] Ma 2004; _cites Inorganic_ | Table 3, p. 3, row 6; `ORC-PIOTKC4HSW` |  |
| Lattice a; _printed: a_ | 4.5745 Å | 298.15 | ZrN; _alloy: Zr 0.5_ | experimental | [1] Ma 2004; _cites Inorganic_ | Table 3, p. 3, row 4; `ORC-UBIDHNPVN5` |  |
| Lattice a; _printed: a_ | 4.5773 Å | 298.15 | ZrN; _alloy: Zr 0.5_ | experimental | [1] Ma 2004; _cites Inorganic_ | Table 3, p. 3, row 5; `ORC-ZBWOZ3ITIE` |  |

## Sources

Reporting papers the values were read from (a value cited from another work names that work in its row).

1. Xiaoyan Ma, Changrong Li, Kewu Bai, Ping Wu, Weijing Zhang, Thermodynamic assessment of the Zr–N system, Journal of Alloys and Compounds 373, 194-201 (2004). [doi:10.1016/j.jallcom.2003.10.051](https://doi.org/10.1016/j.jallcom.2003.10.051)

## 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-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD) (version 2026.10), Zenodo (2026). https://doi.org/10.5281/zenodo.23735891
- 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); 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_hulls_2026,
  author    = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon},
  title     = {{ORCHID-Hulls: binary convex hulls (Materials Project, OQMD, assessed CALPHAD)}},
  version   = {2026.10},
  publisher = {Zenodo},
  year      = {2026},
  doi       = {10.5281/zenodo.23735891},
  url       = {https://doi.org/10.5281/zenodo.23735891}
}

@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/).