BH3
Borane · borine, trihydridoboron
Borane is a reactive, hydrogen-rich covalent hydride that serves as a key precursor in the development of advanced chemical storage and synthesis materials.
About Borane
Borane is a fundamental boron-hydrogen compound characterized by its insulating electronic nature. As a member of the hydrogen storage hydride family, it represents a lightweight building block for complex borohydride materials, offering a high theoretical capacity for hydrogen density.
Its position near the thermodynamic hull suggests that while it is highly reactive, it remains a critical subject for synthetic research. The compound is extensively studied for its role as a precursor in chemical synthesis and as a foundational model for understanding hydrogen-rich storage systems.
Key Properties
Cross-validated computational properties for 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 BH3. 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 BH3, 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/c (No. 14) | monoclinic | 5.44 | 0.0000 | -0.038 | — |
| P-1 (No. 2) | triclinic | 4.93 | 0.0011 | -0.037 | — |
| P-1 (No. 2) | triclinic | 4.93 | 0.0011 | -0.037 | — |
| P21/c (No. 14) | monoclinic | 5.31 | 0.0122 | -4.473 | 0.62 |
| — | — | 5.12 | 0.0249 | -0.025 | — |
| — | — | 2.86 | 0.2932 | 0.243 | — |
| — | — | 0.00 | 1.0232 | 0.973 | — |
| — | — | 0.00 | 1.2571 | 1.207 | — |
| Cm (No. 8) | monoclinic | 0.00 | 1.2828 | 1.245 | — |
| — | — | 0.00 | 1.3783 | 1.328 | — |
| — | — | 0.00 | 1.4951 | 1.445 | — |
| P1 (No. 1) | triclinic | — | — | — | 1.42 |
Applications
Where Borane is used.
Frequently Asked Questions
Common questions about Borane, answered from cross-validated data.
What is BH3?
Borane is a reactive, hydrogen-rich covalent hydride that serves as a key precursor in the development of advanced chemical storage and synthesis materials.
What is BH3 used for?
What is the band gap of BH3?
Is BH3 a metal, semiconductor, or insulator?
Is BH3 thermodynamically stable?
What is the crystal structure of BH3?
How many polymorphs of BH3 are known?
What elements does BH3 contain?
Where does the data for BH3 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike the more robust and ionic alkaline earth hydrides such as MgH2 or CaH2, Borane exhibits distinct covalent character and higher reactivity. While stable ionic hydrides like LiH are frequently utilized for their straightforward hydrogen release, BH3 serves as a more complex, high-energy-density component often found in the structural framework of more stable borohydride salts like NaBH4.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- 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)
- 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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