KN3
Potassium azide · Potassium trinitride
Potassium azide is a stable, insulating inorganic salt widely utilized as a chemical reagent for nitrogen-based synthesis.
About Potassium azide
Potassium azide is a stable inorganic salt characterized by its wide-gap insulating electronic structure. As a member of the alkali metal azide family, it occupies a secure position on the thermodynamic convex hull, indicating significant structural stability under standard conditions.
Its unique chemical properties make it a valuable reagent in organic synthesis, particularly for the introduction of the azide functional group. The compound is frequently studied for its structural diversity, with numerous reported crystalline arrangements that highlight its complex lattice behavior.
Key Properties
Cross-validated computational properties for Potassium azide, 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 KN3. 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 KN3, 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. |
|---|---|---|---|---|---|
| — | — | 4.58 | 0.0000 | -0.300 | — |
| I4/mcm (No. 140) | tetragonal | 4.39 | 0.0000 | -0.223 | — |
| I4/mcm (No. 140) | tetragonal | 4.39 | 0.0000 | -0.223 | — |
| I4/mcm (No. 140) | tetragonal | 4.15 | 0.0000 | -8.572 | 2.06 |
| — | — | 4.38 | 0.0047 | -0.296 | — |
| — | — | 4.27 | 0.0097 | -0.291 | — |
| Amm2 (No. 38) | orthorhombic | 0.06 | 0.8801 | 0.657 | — |
| I4/mcm (No. 140) | tetragonal | 0.00 | 1.0370 | -7.535 | 1.05 |
| I4/mcm (No. 140) | tetragonal | 0.00 | 1.0711 | 0.848 | — |
| — | — | 0.00 | 1.3692 | 1.069 | — |
| — | — | 0.00 | 2.6375 | 2.337 | — |
| — | — | 0.00 | 3.4316 | 3.131 | — |
Applications
Where Potassium azide is used.
Frequently Asked Questions
Common questions about Potassium azide, answered from cross-validated data.
What is KN3?
Potassium azide is a stable, insulating inorganic salt widely utilized as a chemical reagent for nitrogen-based synthesis.
What is KN3 used for?
What is the band gap of KN3?
Is KN3 a metal, semiconductor, or insulator?
Is KN3 thermodynamically stable?
What is the crystal structure of KN3?
How many polymorphs of KN3 are known?
What elements does KN3 contain?
Where does the data for KN3 come from?
How It Compares
As a primary inorganic azide, this compound serves as a fundamental reference point for the study of alkali metal-nitrogen bonding and structural stability within its class.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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