B3H5
B3H5 is a boron-hydrogen compound being investigated as a potential medium for chemical hydrogen storage.
About B3H5
B3H5 is a boron-based hydride characterized by its insulating electronic structure and wide band gap. Its classification as a near-hull material suggests that it is thermodynamically accessible, making it a subject of interest for researchers exploring high-density hydrogen storage media.
This compound plays a specific role in the broader landscape of boranes and complex hydrides. By leveraging its unique structural properties, scientists investigate its potential to release hydrogen under controlled conditions, which is essential for developing next-generation energy storage technologies.
Key Properties
Cross-validated computational properties for B3H5, 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 B3H5. 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 B3H5, 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 | 3.70 | 0.0116 | -4.988 | 0.81 |
| — | — | 3.53 | 0.0180 | -0.057 | — |
| — | — | 3.75 | 0.0443 | -0.031 | — |
| Cmc21 (No. 36) | orthorhombic | 3.88 | 0.0446 | -4.955 | 0.81 |
| P-62m (No. 189) | hexagonal | — | — | — | 2.03 |
| P1 (No. 1) | triclinic | — | — | — | 1.05 |
| P1 (No. 1) | triclinic | — | — | — | 2.08 |
| Cm (No. 8) | monoclinic | — | — | — | 1.51 |
| Cm (No. 8) | monoclinic | — | — | — | 1.73 |
| Cm (No. 8) | monoclinic | — | — | — | 1.91 |
| Cm (No. 8) | monoclinic | — | — | — | 1.64 |
| Cm (No. 8) | monoclinic | — | — | — | 1.89 |
Applications
Where B3H5 is used.
Frequently Asked Questions
Common questions about B3H5, answered from cross-validated data.
What is B3H5?
B3H5 is a boron-hydrogen compound being investigated as a potential medium for chemical hydrogen storage.
What is B3H5 used for?
What is the band gap of B3H5?
Is B3H5 a metal, semiconductor, or insulator?
Is B3H5 thermodynamically stable?
What is the crystal structure of B3H5?
What is the density of B3H5?
How many polymorphs of B3H5 are known?
What elements does B3H5 contain?
Where does the data for B3H5 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike the more conventional, ionic metal hydrides such as LiH or CaH2, B3H5 belongs to the covalent borane family. While simple hydrides like MgH2 are often studied for their bulk storage capacity, B3H5 offers a different structural complexity that distinguishes it from the simpler BH3 units, positioning it as a specialized candidate for targeted hydrogen delivery applications.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
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)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze B3H5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →