Zr3N2O3
Zr3N2O3 is a thermodynamically stable semiconducting oxynitride known for its structural diversity and potential in electronic applications.
About Zr3N2O3
Zr3N2O3 is a distinct semiconducting oxynitride that occupies a stable position on the thermodynamic convex hull. Its unique composition of zirconium, nitrogen, and oxygen allows it to maintain structural integrity, making it a subject of interest for researchers investigating robust inorganic materials. The compound exhibits a rich structural landscape, with numerous reported configurations across various databases, highlighting its versatile bonding nature. This complexity suggests potential for fine-tuning electronic properties through structural modification. As a stable semiconductor, it serves as a foundational material for exploring the intersection of nitride and oxide chemistries. Its ability to exist in multiple stable forms provides a broad platform for investigating how atomic arrangement influences electronic behavior in multi-anion systems.
Key Properties
Cross-validated computational properties for Zr3N2O3, aggregated across 2 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 Zr3N2O3. 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 Zr3N2O3, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | 2.71 | 0.0000 | -2.858 | — |
| Cmcm (No. 63) | orthorhombic | 2.85 | 0.0161 | -2.841 | — |
| Cm (No. 8) | monoclinic | 2.85 | 0.0446 | -2.813 | — |
| Cm (No. 8) | monoclinic | 2.54 | 0.0654 | -9.960 | 5.07 |
| Cmcm (No. 63) | orthorhombic | 2.66 | 0.0671 | -9.958 | 5.06 |
| Cmc21 (No. 36) | orthorhombic | 2.81 | 0.0733 | -2.784 | — |
| Cm (No. 8) | monoclinic | 2.68 | 0.0970 | -9.928 | 4.90 |
| Cmc21 (No. 36) | orthorhombic | 2.71 | 0.1275 | -9.898 | 4.91 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 5.04 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.91 |
| Cm (No. 8) | monoclinic | — | — | — | 5.07 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 5.27 |
Applications
Where Zr3N2O3 is used.
Frequently Asked Questions
Common questions about Zr3N2O3, answered from cross-validated data.
What is Zr3N2O3?
Zr3N2O3 is a thermodynamically stable semiconducting oxynitride known for its structural diversity and potential in electronic applications.
What is Zr3N2O3 used for?
What is the band gap of Zr3N2O3?
Is Zr3N2O3 a metal, semiconductor, or insulator?
Is Zr3N2O3 thermodynamically stable?
What is the crystal structure of Zr3N2O3?
How many polymorphs of Zr3N2O3 are known?
What elements does Zr3N2O3 contain?
Where does the data for Zr3N2O3 come from?
How It Compares
As a thermodynamically stable member of the zirconium oxynitride family, this compound represents a well-defined point of stability within its chemical space. Unlike less stable or metastable phases that may require specific synthesis conditions, this material is characterized by its inherent structural robustness, serving as a reliable reference point for future studies into the electronic and physical properties of complex zirconium-based oxynitrides.
Data sources & attribution
- 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.
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