BaN6
barium azide · barium diazide
Barium azide is a wide-gap insulating inorganic compound known for its complex structural variety and energetic properties.
About barium azide
Barium azide is an inorganic compound composed of barium and nitrogen. As a wide-gap insulating material, it exhibits distinct electronic properties that differentiate it from typical metallic conductors, though its thermodynamic profile suggests it exists in a metastable state relative to its constituent elements.
Due to its chemical nature, this compound is primarily recognized for its energetic characteristics. It has been the subject of extensive structural investigation, with numerous reported configurations across various databases, highlighting its complex role in solid-state chemistry.
Key Properties
Cross-validated computational properties for barium 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 BaN6. 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 BaN6, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 3.81 | 0.1393 | -7.604 | 3.19 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.17 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.15 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.13 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.22 |
| No. 0 | unknown | — | — | — | 1.62 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.09 |
| P21/m (No. 11) | — | — | — | — | — |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.11 |
Applications
Where barium azide is used.
Frequently Asked Questions
Common questions about barium azide, answered from cross-validated data.
What is BaN6?
Barium azide is a wide-gap insulating inorganic compound known for its complex structural variety and energetic properties.
What is BaN6 used for?
What is the band gap of BaN6?
Is BaN6 a metal, semiconductor, or insulator?
Is BaN6 thermodynamically stable?
What is the crystal structure of BaN6?
What is the density of BaN6?
How many polymorphs of BaN6 are known?
What elements does BaN6 contain?
Where does the data for BaN6 come from?
How It Compares
As a specialized inorganic azide, this compound serves as a critical reference point for understanding the structural diversity of nitrogen-rich barium salts. While it lacks direct siblings in this specific dataset, it represents a significant case study in the stability of high-nitrogen frameworks compared to more conventional, thermodynamically stable ionic solids.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze BaN6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →