B3H4
B3H4 is a semiconducting boron hydride compound investigated for its role in hydrogen storage research.
About B3H4
B3H4 is a semiconducting boron hydride that belongs to the class of hydrogen storage materials. Its composition highlights the complex bonding nature of boron-hydrogen systems, which are frequently investigated for their potential to facilitate high-density energy storage applications. Due to its position above the thermodynamic hull, this compound is generally considered unstable under standard conditions. Its structural complexity is evidenced by a significant number of reported configurations, marking it as a subject of interest for computational studies in materials science.
Key Properties
Cross-validated computational properties for B3H4, 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 B3H4. 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 B3H4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 2.31 | 0.1678 | -5.051 | 0.60 |
| — | — | 0.00 | 0.4569 | 0.374 | — |
| — | — | 0.00 | 1.0037 | 0.921 | — |
| — | — | 0.00 | 1.2313 | 1.149 | — |
| — | — | 0.00 | 1.3833 | 1.301 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.07 |
| Cm (No. 8) | monoclinic | — | — | — | 2.02 |
| P1 (No. 1) | triclinic | — | — | — | 1.55 |
| P1 (No. 1) | triclinic | — | — | — | 1.77 |
| P1 (No. 1) | triclinic | — | — | — | 1.52 |
| P1 (No. 1) | triclinic | — | — | — | 1.58 |
| P1 (No. 1) | triclinic | — | — | — | 1.13 |
Applications
Where B3H4 is used.
Frequently Asked Questions
Common questions about B3H4, answered from cross-validated data.
What is B3H4?
B3H4 is a semiconducting boron hydride compound investigated for its role in hydrogen storage research.
What is B3H4 used for?
What is the band gap of B3H4?
Is B3H4 a metal, semiconductor, or insulator?
Is B3H4 thermodynamically stable?
What is the crystal structure of B3H4?
What is the density of B3H4?
How many polymorphs of B3H4 are known?
What elements does B3H4 contain?
Where does the data for B3H4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike the highly stable and widely utilized binary hydrides such as LiH or MgH2, B3H4 exhibits greater structural complexity and lower thermodynamic stability. While simple hydrides like CaH2 serve as robust benchmarks for hydrogen storage, B3H4 represents a more specialized, metastable boron-rich phase that requires careful synthesis considerations compared to its more conventional, stable counterparts.
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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