Cu3N
Copper(I) nitride · Cuprous nitride
Copper(I) nitride is a semiconducting binary compound primarily studied for its potential in thin-film electronic and optical applications.
About Copper(I) nitride
Copper(I) nitride is a binary compound composed of copper and nitrogen. As a semiconducting material, it has garnered significant research interest due to its specific electronic properties and potential for integration into modern electronic devices. Despite its thermodynamic instability relative to the ground state, the material remains a subject of extensive study. Its structural diversity is highlighted by the numerous reported configurations found across various material databases, reflecting its complex behavior in synthetic environments.
Key Properties
Cross-validated computational properties for Copper(I) nitride, 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 Cu3N. 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 Cu3N, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.19 | 0.1921 | -10.225 | 6.12 |
| Pm-3m (No. 221) | cubic | 0.36 | 0.2372 | 0.233 | — |
| — | — | 0.56 | 0.2373 | 0.237 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.3445 | -10.073 | 7.67 |
| — | — | 0.00 | 0.3742 | 0.374 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.3891 | -10.028 | 7.63 |
| — | — | 0.00 | 0.4425 | 0.443 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.5145 | -9.903 | 7.87 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.5293 | -9.888 | 6.73 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.5410 | -9.876 | 6.62 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.5686 | 0.565 | — |
| — | — | 0.00 | 0.5732 | 0.573 | — |
Applications
Where Copper(I) nitride is used.
Frequently Asked Questions
Common questions about Copper(I) nitride, answered from cross-validated data.
What is Cu3N?
Copper(I) nitride is a semiconducting binary compound primarily studied for its potential in thin-film electronic and optical applications.
What is Cu3N used for?
What is the band gap of Cu3N?
Is Cu3N a metal, semiconductor, or insulator?
Is Cu3N thermodynamically stable?
What is the crystal structure of Cu3N?
What is the density of Cu3N?
How many polymorphs of Cu3N are known?
What elements does Cu3N contain?
Where does the data for Cu3N come from?
How It Compares
As a unique binary nitride, copper(I) nitride occupies a distinct niche in materials science. Unlike more thermodynamically stable nitrides, its metastability drives ongoing investigation into thin-film deposition techniques and controlled synthesis methods to stabilize the material for functional use.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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