Zr3N4
Zr3N4 is a thermodynamically stable, semiconducting ultra-high-temperature ceramic used in advanced engineering applications requiring high thermal resistance.
About Zr3N4
Zirconium nitride is a robust semiconducting ceramic that maintains thermodynamic stability within the ultra-high-temperature material class. Its structural integrity makes it a significant subject of research for extreme environment engineering, supported by a vast array of documented structural variations.
This compound plays a vital role in the development of advanced materials capable of withstanding intense thermal stress. Its electronic character and stability profile position it as a key candidate for specialized coatings and high-performance structural components where conventional materials might fail.
Key Properties
Cross-validated computational properties for Zr3N4, 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 Zr3N4. 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 Zr3N4, 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. |
|---|---|---|---|---|---|
| — | — | 1.04 | 0.0000 | -1.596 | — |
| Pnma (No. 62) | orthorhombic | 0.97 | 0.0000 | -16.819 | 6.29 |
| I-43d (No. 220) | cubic | 0.77 | 0.0000 | -1.743 | — |
| Fd-3m (No. 227) | cubic | 0.67 | 0.0232 | -1.720 | — |
| R-3m (No. 166) | trigonal | 1.12 | 0.0238 | -1.719 | — |
| Fd-3m (No. 227) | cubic | 0.56 | 0.0426 | -16.776 | 5.73 |
| — | — | 1.04 | 0.0451 | -1.551 | — |
| R-3m (No. 166) | trigonal | 0.97 | 0.0520 | -16.767 | 6.34 |
| I-43d (No. 220) | cubic | 0.69 | 0.0607 | -16.758 | 7.04 |
| P-1 (No. 2) | triclinic | — | — | — | 7.05 |
| P-1 (No. 2) | triclinic | — | — | — | 3.91 |
| P-1 (No. 2) | triclinic | — | — | — | 6.29 |
Applications
Where Zr3N4 is used.
Frequently Asked Questions
Common questions about Zr3N4, answered from cross-validated data.
What is Zr3N4?
Zr3N4 is a thermodynamically stable, semiconducting ultra-high-temperature ceramic used in advanced engineering applications requiring high thermal resistance.
What is Zr3N4 used for?
What is the band gap of Zr3N4?
Is Zr3N4 a metal, semiconductor, or insulator?
Is Zr3N4 thermodynamically stable?
What is the crystal structure of Zr3N4?
How many polymorphs of Zr3N4 are known?
What elements does Zr3N4 contain?
Where does the data for Zr3N4 come from?
How It Compares
Within the ultra-high-temperature ceramics class.
Within the family of ultra-high-temperature ceramics, Zr3N4 shares a stable, high-performance profile with compounds like Hf3N4 and TaN. While carbides such as ZrC and CZr are more widely recognized for their extreme hardness and industrial prevalence, the nitride-based Zr3N4 offers distinct electronic properties that differentiate it from its metallic or purely covalent carbide siblings.
Related Compounds
Other Ultra-High-Temperature Ceramics in the database.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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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