BrN3
Bromine azide is a semiconducting, high-energy nitrogen-based compound known for its structural complexity and inherent thermodynamic instability.
About BrN3
Bromine azide is a nitrogen-rich compound characterized by its semiconducting electronic nature. Due to its chemical composition, it is considered a high-energy material that exhibits thermodynamic instability relative to its elemental constituents.
Despite its tendency to sit above the stability hull, the compound is a subject of significant interest in structural chemistry. Its complex bonding environment has led to a high volume of reported structures across various databases, highlighting its role as a unique subject for experimental and computational investigation.
Key Properties
Cross-validated computational properties for BrN3, 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 BrN3. 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 BrN3, 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. |
|---|---|---|---|---|---|
| I41cd (No. 110) | tetragonal | 2.01 | 0.4902 | -6.173 | 2.00 |
| P1 (No. 1) | triclinic | 1.55 | 0.8501 | 0.838 | — |
| — | — | 0.00 | 1.5697 | 1.570 | — |
| — | — | 0.00 | 2.9976 | 2.998 | — |
| — | — | 0.00 | 3.4065 | 3.407 | — |
| — | — | 0.00 | 3.6234 | 3.623 | — |
| C2 (No. 5) | monoclinic | — | — | — | 5.70 |
| Cm (No. 8) | monoclinic | — | — | — | 2.89 |
| P1 (No. 1) | triclinic | — | — | — | 2.98 |
| P1 (No. 1) | triclinic | — | — | — | 3.89 |
| P1 (No. 1) | triclinic | — | — | — | 4.19 |
| P1 (No. 1) | triclinic | — | — | — | 4.22 |
Applications
Where BrN3 is used.
Frequently Asked Questions
Common questions about BrN3, answered from cross-validated data.
What is BrN3?
Bromine azide is a semiconducting, high-energy nitrogen-based compound known for its structural complexity and inherent thermodynamic instability.
What is BrN3 used for?
What is the band gap of BrN3?
Is BrN3 a metal, semiconductor, or insulator?
Is BrN3 thermodynamically stable?
What is the crystal structure of BrN3?
What is the density of BrN3?
How many polymorphs of BrN3 are known?
What elements does BrN3 contain?
Where does the data for BrN3 come from?
How It Compares
As a specialized nitrogen-rich species, bromine azide occupies a distinct niche in inorganic chemistry. Unlike more conventional, thermodynamically stable compounds, its structural diversity and energetic profile make it a standout example of a metastable material that challenges standard synthesis and characterization techniques.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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