KBH4
Potassium borohydride · Potassium tetrahydroborate
Potassium borohydride is a stable, insulating complex hydride primarily used as a selective reducing agent in chemical synthesis and as a model material for hydrogen storage research.
About Potassium borohydride
Potassium borohydride is a wide-band-gap insulating compound characterized by its high thermodynamic stability. As a member of the borohydride family, it serves as a robust platform for investigating hydrogen storage mechanisms and chemical reactivity. Its position on the convex hull underscores its structural reliability, making it a significant subject for materials research in energy storage.
The compound is frequently utilized in organic synthesis as a selective reducing agent. Its stable nature allows for controlled reactions, while its underlying chemistry provides insights into the broader class of complex hydrides used in hydrogen delivery systems.
Key Properties
Cross-validated computational properties for Potassium borohydride, 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 KBH4. 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 KBH4, 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. |
|---|---|---|---|---|---|
| — | — | 6.24 | 0.0000 | -0.399 | — |
| P42/nmc (No. 137) | tetragonal | 6.10 | 0.0000 | -4.985 | 1.25 |
| P42/nmc (No. 137) | tetragonal | 6.08 | 0.0000 | -0.447 | — |
| F-43m (No. 216) | cubic | 6.22 | 0.0028 | -4.982 | 1.24 |
| — | — | 6.33 | 0.0048 | -0.394 | — |
| F-43m (No. 216) | cubic | 6.06 | 0.0051 | -0.442 | — |
| Pnma (No. 62) | orthorhombic | 1.30 | 0.3043 | -0.143 | — |
| — | — | 1.80 | 0.3147 | -0.084 | — |
| Pnma (No. 62) | orthorhombic | 1.40 | 0.3156 | -4.670 | 1.46 |
| — | — | 0.00 | 1.9724 | 1.573 | — |
| F-43m (No. 216) | cubic | — | — | — | 1.18 |
| F-43m (No. 216) | cubic | — | — | — | 1.17 |
Applications
Where Potassium borohydride is used.
Frequently Asked Questions
Common questions about Potassium borohydride, answered from cross-validated data.
What is KBH4?
Potassium borohydride is a stable, insulating complex hydride primarily used as a selective reducing agent in chemical synthesis and as a model material for hydrogen storage research.
What is KBH4 used for?
What is the band gap of KBH4?
Is KBH4 a metal, semiconductor, or insulator?
Is KBH4 thermodynamically stable?
What is the crystal structure of KBH4?
What is the density of KBH4?
How many polymorphs of KBH4 are known?
What elements does KBH4 contain?
Where does the data for KBH4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Compared to simple binary hydrides like LiH or MgH2, KBH4 offers a more complex structural framework that influences its hydrogen release kinetics. While compounds like AlH3 or BH3 are often noted for their higher gravimetric hydrogen density, KBH4 is distinguished by its superior thermodynamic stability, which simplifies handling and storage requirements relative to more reactive or volatile class members.
Related Compounds
Other Hydrogen Storage Hydrides 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze KBH4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →