CuN3
CuN3 is a semiconducting copper-nitrogen compound that exists in a metastable state with a wide variety of documented structural forms.
About CuN3
CuN3 is a binary compound composed of copper and nitrogen that exhibits semiconducting electronic properties. Its structural landscape is notably diverse, as evidenced by a substantial collection of reported configurations across various materials databases.
Due to its position relative to the thermodynamic hull, this material is considered to be in a metastable state. This inherent instability makes it a subject of significant interest for researchers investigating high-energy density materials and the fundamental limits of copper-nitrogen bonding.
Key Properties
Cross-validated computational properties for CuN3, aggregated across 5 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 CuN3. 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 CuN3, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 1.54 | 0.2938 | -9.264 | 2.78 |
| I41/a (No. 88) | tetragonal | 1.63 | 0.2970 | -9.261 | 2.86 |
| — | — | 1.04 | 0.4589 | 0.459 | — |
| I41/amd (No. 141) | tetragonal | 1.11 | 0.5610 | 0.549 | — |
| I41/amd (No. 141) | tetragonal | 1.43 | 0.5733 | 0.562 | — |
| — | — | 0.00 | 1.7259 | 1.726 | — |
| — | — | 0.00 | 2.2759 | 2.276 | — |
| — | — | 0.00 | 2.7141 | 2.714 | — |
| — | — | 0.00 | 2.7514 | 2.751 | — |
| C2 (No. 5) | monoclinic | — | — | — | 6.90 |
| P1 (No. 1) | triclinic | — | — | — | 4.38 |
| P1 (No. 1) | triclinic | — | — | — | 3.38 |
Applications
Where CuN3 is used.
Frequently Asked Questions
Common questions about CuN3, answered from cross-validated data.
What is CuN3?
CuN3 is a semiconducting copper-nitrogen compound that exists in a metastable state with a wide variety of documented structural forms.
What is CuN3 used for?
What is the band gap of CuN3?
Is CuN3 a metal, semiconductor, or insulator?
Is CuN3 thermodynamically stable?
What is the crystal structure of CuN3?
What is the density of CuN3?
How many polymorphs of CuN3 are known?
What elements does CuN3 contain?
Where does the data for CuN3 come from?
How It Compares
As a unique binary system, CuN3 occupies a specialized niche in materials science where the interplay between copper and nitrogen creates complex structural possibilities. Unlike more conventional, highly stable binary compounds, its propensity for metastability drives ongoing exploration into its synthesis and potential utility in specialized chemical environments.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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