Zr2N2O
Zr2N2O is a stable, semiconducting oxynitride compound that is widely documented in structural databases for its potential in advanced materials applications.
About Zr2N2O
Zr2N2O is a distinct oxynitride compound characterized by its semiconducting electronic nature. As a material that resides on the convex hull, it exhibits significant thermodynamic stability, marking it as a robust candidate for structural and electronic investigations.
With a high volume of reported structures across major databases, this compound is a well-documented subject in materials informatics. Its unique combination of zirconium, nitrogen, and oxygen allows it to serve as a foundational building block for exploring complex ceramic and semiconductor architectures.
Key Properties
Cross-validated computational properties for Zr2N2O, 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 Zr2N2O. 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 Zr2N2O, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.82 | 0.0283 | -2.309 | — |
| Pnma (No. 62) | orthorhombic | 0.02 | 0.0524 | -2.285 | — |
| P1 (No. 1) | triclinic | 2.04 | 0.0551 | -2.282 | — |
| C2 (No. 5) | monoclinic | 2.10 | 0.0590 | -2.278 | — |
| P-3m1 (No. 164) | trigonal | 1.65 | 0.0719 | -2.266 | — |
| P21/m (No. 11) | monoclinic | 1.12 | 0.0757 | -2.262 | — |
| — | — | 0.62 | 0.1089 | -2.098 | — |
| P1 (No. 1) | triclinic | 1.66 | 0.1262 | -9.937 | 5.75 |
| P1 (No. 1) | triclinic | 1.77 | 0.1272 | -9.936 | 5.75 |
| P1 (No. 1) | triclinic | 1.98 | 0.1282 | -9.935 | 5.75 |
| P1 (No. 1) | triclinic | 1.68 | 0.1282 | -9.935 | 5.75 |
| P1 (No. 1) | triclinic | 2.11 | 0.1289 | -9.935 | 5.75 |
Applications
Where Zr2N2O is used.
Frequently Asked Questions
Common questions about Zr2N2O, answered from cross-validated data.
What is Zr2N2O?
Zr2N2O is a stable, semiconducting oxynitride compound that is widely documented in structural databases for its potential in advanced materials applications.
What is Zr2N2O used for?
What is the band gap of Zr2N2O?
Is Zr2N2O a metal, semiconductor, or insulator?
Is Zr2N2O thermodynamically stable?
What is the crystal structure of Zr2N2O?
How many polymorphs of Zr2N2O are known?
What elements does Zr2N2O contain?
Where does the data for Zr2N2O come from?
How It Compares
As a thermodynamically stable oxynitride, Zr2N2O occupies a specialized niche in materials science. It serves as a representative example of how zirconium-based systems can be tuned through anionic substitution to achieve stable semiconducting behavior.
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)
- 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)
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