NaN3
Sodium azide · Azide, Sodium salt of hydrazoic acid
Sodium azide is a stable, insulating salt primarily used as a gas generator in automotive airbag systems and as a versatile chemical reagent.
About Sodium azide
Sodium azide is a robust, thermodynamically stable inorganic compound that functions as a wide-band-gap insulator. Its structural reliability is evidenced by the high volume of reported crystal structures, making it a well-characterized material in solid-state chemistry.
This compound is most famously recognized for its role in rapid gas generation, which is essential for the deployment of automotive safety airbags. Beyond its industrial safety applications, it serves as a critical reagent in organic synthesis and laboratory research for the introduction of azide groups.
Key Properties
Cross-validated computational properties for Sodium 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.
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 NaN3. 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 NaN3, 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. |
|---|---|---|---|---|---|
| — | — | 4.20 | 0.0000 | -0.287 | — |
| C2/m (No. 12) | monoclinic | 4.04 | 0.0000 | -0.151 | — |
| C2/m (No. 12) | monoclinic | 3.94 | 0.0000 | -7.905 | 1.92 |
| C2/m (No. 12) | monoclinic | 4.02 | 0.0002 | -0.151 | — |
| Cm (No. 8) | monoclinic | 3.96 | 0.0006 | -7.904 | 1.78 |
| R-3m (No. 166) | trigonal | 4.03 | 0.0017 | -7.903 | 1.90 |
| R-3m (No. 166) | trigonal | 3.97 | 0.0021 | -0.149 | — |
| R-3m (No. 166) | trigonal | 3.97 | 0.0022 | -0.149 | — |
| R3m (No. 160) | trigonal | 4.15 | 0.0029 | -7.902 | 1.74 |
| C2/m (No. 12) | monoclinic | 4.07 | 0.0030 | -0.148 | — |
| — | — | 3.89 | 0.0123 | -0.275 | — |
| — | — | 4.12 | 0.0177 | -0.269 | — |
Applications
Where Sodium azide is used.
Frequently Asked Questions
Common questions about Sodium azide, answered from cross-validated data.
What is NaN3?
Sodium azide is a stable, insulating salt primarily used as a gas generator in automotive airbag systems and as a versatile chemical reagent.
What is NaN3 used for?
What is the band gap of NaN3?
Is NaN3 a metal, semiconductor, or insulator?
Is NaN3 thermodynamically stable?
What is the crystal structure of NaN3?
What is the density of NaN3?
How many polymorphs of NaN3 are known?
What elements does NaN3 contain?
Where does the data for NaN3 come from?
How It Compares
As a standalone, highly stable inorganic azide, this compound serves as the primary benchmark for the class, representing the most common and industrially significant example of an alkali metal azide used in high-energy gas-generating applications.
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)
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