CuN3
Copper azide · Cupric azide
Copper azide is a highly sensitive inorganic compound known for its explosive properties. Due to its extreme instability and tendency to detonate when subjected to mechanical shock or heat, it is primarily studied in the context of specialized energetic materials.
CuN
Overview
Key Properties
Cross-validated computational properties for Copper azide, 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.
1.39–1.63 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.
0.294 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
88
3 databases, 22 space groups
Crystallography
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 | 1.63 | 0.2938 | -9.264 | 2.78 |
| I41/a (No. 88) | tetragonal | 1.39 | 0.2970 | -9.261 | 2.86 |
| P-6m2 (No. 187) | Hexagonal | — | — | — | 4.26 |
| P1 (No. 1) | Triclinic | — | — | — | 3.72 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.58 |
| C2 (No. 5) | Monoclinic | — | — | — | 4.31 |
| P1 (No. 1) | Triclinic | — | — | — | 3.74 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.30 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.47 |
| P1 (No. 1) | Triclinic | — | — | — | 6.02 |
| P1 (No. 1) | Triclinic | — | — | — | 5.86 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 4.73 |
Uses
Applications
Where Copper azide is used.
Explosives researchDetonator components
Reference
Frequently Asked Questions
Common questions about Copper azide, answered from cross-validated data.
What is CuN3?
Copper azide is a highly sensitive inorganic compound known for its explosive properties. Due to its extreme instability and tendency to detonate when subjected to mechanical shock or heat, it is primarily studied in the context of specialized energetic materials.
What is CuN3 used for?
Copper azide (CuN3) is used in explosives research and detonator components.
What is the band gap of CuN3?
Copper azide (CuN3) has a DFT-computed band gap of 1.39–1.63 eV across 88 reported structures.
Is CuN3 a metal, semiconductor, or insulator?
With a band gap up to 1.63 eV it is a semiconductor.
Is CuN3 thermodynamically stable?
Copper azide (CuN3) has a lowest energy above hull of 0.294 eV/atom (above hull).
What is the crystal structure of CuN3?
The lowest-energy reported polymorph of Copper azide (CuN3) is tetragonal symmetry, space group I41/amd (No. 141).
What is the density of CuN3?
The computed density of the ground-state structure of Copper azide (CuN3) is 2.78 g/cm³.
How many polymorphs of CuN3 are known?
88 structures of CuN3 are reported across 3 databases, spanning 22 distinct space groups.
What elements does CuN3 contain?
Copper azide (CuN3) contains Cu and N (2 elements).
Where does the data for CuN3 come from?
CuN3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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