ZrNCl
zirconium nitride chloride
ZrNCl is a stable, wide-band-gap insulating compound composed of zirconium, nitrogen, and chlorine.
About zirconium nitride chloride
ZrNCl is a thermodynamically stable compound that exists as a wide-band-gap insulator. Its structural integrity is confirmed by its position on the convex hull, making it a robust candidate for materials research where stability is a primary design constraint.
With numerous reported structures across major databases, this material is a well-documented subject in solid-state chemistry. Its unique combination of zirconium, nitrogen, and chlorine provides a distinct electronic profile that is of interest for fundamental studies in insulating materials.
Key Properties
Cross-validated computational properties for zirconium nitride chloride, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of ZrNCl. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for ZrNCl, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | 1.85 | 0.0000 | -1.954 | — |
| R-3m (No. 166) | trigonal | 1.76 | 0.0000 | -1.984 | — |
| R-3m (No. 166) | trigonal | 1.75 | 0.0000 | -8.214 | 4.30 |
| R-3m (No. 166) | trigonal | 1.73 | 0.0000 | -8.214 | 4.34 |
| R-3m (No. 166) | trigonal | 1.77 | 0.0003 | -1.983 | — |
| — | — | 1.86 | 0.0019 | -1.952 | — |
| — | — | 2.11 | 0.0167 | -1.937 | — |
| P-3m1 (No. 164) | trigonal | 3.03 | 0.2333 | -7.981 | 3.70 |
| P-3m1 (No. 164) | trigonal | 3.03 | 0.2454 | -1.738 | — |
| P-3m1 (No. 164) | trigonal | 3.02 | 0.2612 | -1.722 | — |
| P-3m1 (No. 164) | trigonal | 1.35 | 0.4813 | -7.733 | 3.88 |
| P-3m1 (No. 164) | trigonal | 1.42 | 0.5210 | -1.463 | — |
Applications
Where zirconium nitride chloride is used.
Frequently Asked Questions
Common questions about zirconium nitride chloride, answered from cross-validated data.
What is ZrNCl?
ZrNCl is a stable, wide-band-gap insulating compound composed of zirconium, nitrogen, and chlorine.
What is ZrNCl used for?
What is the band gap of ZrNCl?
Is ZrNCl a metal, semiconductor, or insulator?
Is ZrNCl thermodynamically stable?
What is the crystal structure of ZrNCl?
How many polymorphs of ZrNCl are known?
What elements does ZrNCl contain?
Where does the data for ZrNCl come from?
How It Compares
As a standalone material in this context, ZrNCl serves as a primary reference point for zirconium-based nitride halides, demonstrating the inherent stability and insulating characteristics typical of this structural family.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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