Cu3N
Copper(I) nitride · Cuprous nitride
Copper(I) nitride is a binary inorganic compound that exists as a dark crystalline solid. It is primarily researched for its potential use in advanced electronic components and optical data storage technologies.
CuN
Overview
Key Properties
Cross-validated computational properties for Copper(I) nitride, aggregated across 4 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.
0.19 eV
Range across DFT structures
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.
0.192 eV/atom
Best (lowest) across sources
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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
33
4 databases, 10 space groups
Crystallography
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 |
| Immm (No. 71) | orthorhombic | 0.00 | 0.3445 | -10.073 | 7.67 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.3891 | -10.028 | 7.63 |
| 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 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.8019 | -9.615 | 8.00 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Fmmm (No. 69) | Orthorhombic | — | — | — | 7.78 |
| P1 (No. 1) | Triclinic | — | — | — | 6.98 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | Cubic | — | — | — | 6.25 |
Uses
Applications
Where Copper(I) nitride is used.
Optical storage mediaSemiconductor researchThin film coatings
Reference
Frequently Asked Questions
Common questions about Copper(I) nitride, answered from cross-validated data.
What is Cu3N?
Copper(I) nitride is a binary inorganic compound that exists as a dark crystalline solid. It is primarily researched for its potential use in advanced electronic components and optical data storage technologies.
More questions
What is Cu3N used for?
Copper(I) nitride (Cu3N) is used in optical storage media, semiconductor research, and thin film coatings.
What is the band gap of Cu3N?
Copper(I) nitride (Cu3N) has a DFT-computed band gap of 0.19 eV across 33 reported structures.
Is Cu3N a metal, semiconductor, or insulator?
With a band gap up to 0.19 eV it is a semiconductor.
Is Cu3N thermodynamically stable?
Copper(I) nitride (Cu3N) has a lowest energy above hull of 0.192 eV/atom (above hull).
What is the crystal structure of Cu3N?
The lowest-energy reported polymorph of Copper(I) nitride (Cu3N) is cubic symmetry, space group Pm-3m (No. 221).
What is the density of Cu3N?
The computed density of the ground-state structure of Copper(I) nitride (Cu3N) is 6.12 g/cm³.
How many polymorphs of Cu3N are known?
33 structures of Cu3N are reported across 4 databases, spanning 10 distinct space groups.
What elements does Cu3N contain?
Copper(I) nitride (Cu3N) contains Cu and N (2 elements).
Where does the data for Cu3N come from?
Cu3N data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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