BH6N
Ammonia borane · AB, Borazane
Ammonia borane is a hydrogen-rich molecular compound used primarily as a potential solid-state hydrogen storage medium.
About Ammonia borane
Ammonia borane is a unique molecular complex that occupies a distinct position within the broader family of nitride-based materials. As a wide-gap insulating compound, it is characterized by its high hydrogen content and complex structural chemistry, which has been extensively explored across numerous experimental and theoretical databases. Its metastable nature makes it a subject of intense study for chemical energy storage applications.
Beyond its fundamental electronic properties, this compound is primarily valued for its ability to release hydrogen under controlled conditions. Its role as a solid-state hydrogen carrier distinguishes it from traditional inorganic nitrides, positioning it as a specialized candidate for advanced fuel systems and chemical synthesis where high-density hydrogen delivery is required.
Key Properties
Cross-validated computational properties for Ammonia borane, 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 BH6N. 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 BH6N, 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. |
|---|---|---|---|---|---|
| — | — | 6.35 | 0.0318 | -0.311 | — |
| — | — | 6.39 | 0.0343 | -0.309 | — |
| — | — | 6.12 | 0.0345 | -0.309 | — |
| — | — | 6.20 | 0.0373 | -0.306 | — |
| Cmc21 (No. 36) | orthorhombic | 6.02 | 0.0469 | -4.957 | 0.86 |
| — | — | 6.19 | 0.0498 | -0.293 | — |
| P1 (No. 1) | triclinic | 5.91 | 0.0511 | -4.953 | 0.76 |
| — | — | 6.20 | 0.0512 | -0.292 | — |
| P21 (No. 4) | monoclinic | 5.97 | 0.0530 | -4.951 | 0.88 |
| Pmn21 (No. 31) | orthorhombic | 6.06 | 0.0532 | -4.951 | 0.80 |
| Cmc21 (No. 36) | orthorhombic | 6.11 | 0.0549 | -4.949 | 0.76 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0555 | -4.948 | 0.88 |
Applications
Where Ammonia borane is used.
Frequently Asked Questions
Common questions about Ammonia borane, answered from cross-validated data.
What is BH6N?
Ammonia borane is a hydrogen-rich molecular compound used primarily as a potential solid-state hydrogen storage medium.
What is BH6N used for?
What is the band gap of BH6N?
Is BH6N a metal, semiconductor, or insulator?
Is BH6N thermodynamically stable?
What is the crystal structure of BH6N?
What is the density of BH6N?
How many polymorphs of BH6N are known?
What elements does BH6N contain?
Where does the data for BH6N come from?
How It Compares
Within the nitride semiconductors class.
Unlike the robust, refractory nitride semiconductors such as GaN or AlN, which are prized for their thermal stability and optoelectronic performance, BH6N is a metastable molecular solid. While stable binary nitrides like BN form the structural backbone of the class, ammonia borane represents a more chemically reactive and volatile alternative, focusing on energy density rather than the rigid, covalent network structures found in Ga36N36 or InN.
Related Compounds
Other Nitride Semiconductors in the database.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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