CsN3
Cesium azide · Caesium azide
Cesium azide is a thermodynamically stable, insulating salt containing the azide anion, primarily used in chemical research and synthesis.
About Cesium azide
Cesium azide is a stable inorganic compound composed of cesium and nitrogen. As a wide-gap insulator, it exhibits distinct electronic characteristics that differentiate it from metallic or semiconducting materials. Its position on the convex hull confirms its thermodynamic stability, making it a reliable subject for structural research.
This compound is frequently utilized in specialized chemical synthesis and laboratory settings. Due to its well-documented structural profile across numerous reported configurations, it serves as a foundational material for understanding azide chemistry and the behavior of alkali metal nitrogen compounds.
Key Properties
Cross-validated computational properties for Cesium azide, 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.
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 CsN3. 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 CsN3, 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. |
|---|---|---|---|---|---|
| — | — | 4.26 | 0.0000 | -0.302 | — |
| I4/mcm (No. 140) | tetragonal | 4.24 | 0.0000 | -13.341 | 3.33 |
| P4/mmm (No. 123) | tetragonal | 3.79 | 0.0113 | -13.329 | 3.01 |
| — | — | 0.56 | 0.8846 | 0.583 | — |
| — | — | 0.00 | 3.7543 | 3.452 | — |
| — | — | 0.00 | 3.9040 | 3.602 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.22 |
| Pm (No. 6) | monoclinic | — | — | — | 1.77 |
| Cm (No. 8) | monoclinic | — | — | — | 2.10 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 3.11 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 3.19 |
| Pm (No. 6) | monoclinic | — | — | — | 1.79 |
Applications
Where Cesium azide is used.
Frequently Asked Questions
Common questions about Cesium azide, answered from cross-validated data.
What is CsN3?
Cesium azide is a thermodynamically stable, insulating salt containing the azide anion, primarily used in chemical research and synthesis.
What is CsN3 used for?
What is the band gap of CsN3?
Is CsN3 a metal, semiconductor, or insulator?
Is CsN3 thermodynamically stable?
What is the crystal structure of CsN3?
What is the density of CsN3?
How many polymorphs of CsN3 are known?
What elements does CsN3 contain?
Where does the data for CsN3 come from?
How It Compares
As a standalone representative of its chemical class in this context, cesium azide serves as a primary example of a stable, insulating alkali metal azide. It provides a baseline for evaluating the structural diversity and bonding characteristics inherent to nitrogen-rich ionic lattices.
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)
- 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)
Analyze CsN3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →