B2H3
B2H3 is a metastable boron-hydrogen compound primarily investigated for its potential role in advanced hydrogen storage technologies.
About B2H3
B2H3 is a binary hydride composed of boron and hydrogen, classified within the group of hydrogen storage materials. As a wide-band-gap insulator, it exhibits distinct electronic properties that differentiate it from metallic hydrides, making it a subject of interest for fundamental studies in chemical bonding and storage capacity.
Due to its metastable nature, this compound represents a challenging but scientifically significant phase in boron-hydrogen chemistry. Its structural complexity is highlighted by a high number of reported configurations, reflecting the intricate potential energy landscape inherent to boron-rich hydrides.
Key Properties
Cross-validated computational properties for B2H3, aggregated across 3 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 B2H3. 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 B2H3, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 3.07 | 0.0346 | -5.068 | 0.82 |
| — | — | 2.82 | 0.0474 | -0.033 | — |
| P1 (No. 1) | triclinic | — | — | — | 1.75 |
| C2 (No. 5) | monoclinic | — | — | — | 1.76 |
| C2 (No. 5) | monoclinic | — | — | — | 1.55 |
| P-1 (No. 2) | triclinic | — | — | — | 2.13 |
| P-1 (No. 2) | triclinic | — | — | — | 2.08 |
| P-1 (No. 2) | triclinic | — | — | — | 2.09 |
| P1 (No. 1) | triclinic | — | — | — | 1.75 |
| P1 (No. 1) | triclinic | — | — | — | 1.66 |
| P1 (No. 1) | triclinic | — | — | — | 1.59 |
| C2 (No. 5) | monoclinic | — | — | — | 1.89 |
Applications
Where B2H3 is used.
Frequently Asked Questions
Common questions about B2H3, answered from cross-validated data.
What is B2H3?
B2H3 is a metastable boron-hydrogen compound primarily investigated for its potential role in advanced hydrogen storage technologies.
What is B2H3 used for?
What is the band gap of B2H3?
Is B2H3 a metal, semiconductor, or insulator?
Is B2H3 thermodynamically stable?
What is the crystal structure of B2H3?
What is the density of B2H3?
How many polymorphs of B2H3 are known?
What elements does B2H3 contain?
Where does the data for B2H3 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the class of hydrogen storage hydrides, B2H3 occupies a distinct position compared to more conventional, stable ionic hydrides like LiH or CaH2. While compounds such as MgH2 and AlH3 are widely investigated for their practical hydrogen release profiles, B2H3 is distinguished by its metastable character and unique electronic insulation, placing it in a separate category of structural complexity compared to simpler binary hydrides.
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.
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