BHO2
BHO2 is a thermodynamically stable, insulating boron-based compound characterized by a diverse range of known structural arrangements.
About BHO2
BHO2 is a thermodynamically stable inorganic compound that exists as a wide-band-gap insulator. Its presence on the convex hull suggests a robust structural configuration that maintains integrity under standard conditions.
With numerous reported structures across multiple databases, this material represents a well-documented subject for researchers investigating boron-based oxides. Its insulating nature makes it a compelling candidate for applications requiring stable dielectric properties.
Key Properties
Cross-validated computational properties for BHO2, 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 BHO2. 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 BHO2, 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. |
|---|---|---|---|---|---|
| — | — | 7.47 | 0.0000 | -2.117 | — |
| P21/c (No. 14) | monoclinic | 7.19 | 0.0000 | -7.251 | 2.10 |
| Pnma (No. 62) | orthorhombic | 5.70 | 0.0027 | -7.248 | 1.92 |
| P-43n (No. 218) | cubic | 7.07 | 0.0056 | -7.245 | 2.43 |
| — | — | 6.75 | 0.0059 | -2.111 | — |
| Pnma (No. 62) | orthorhombic | 6.34 | 0.0081 | -1.964 | — |
| — | — | 6.51 | 0.0108 | -2.106 | — |
| — | — | 6.54 | 0.0437 | -2.073 | — |
| — | — | 6.80 | 0.0459 | -2.071 | — |
| — | — | 6.47 | 0.0498 | -2.067 | — |
| — | — | 0.00 | 0.4163 | -1.700 | — |
| R3m (No. 160) | trigonal | 7.06 | 0.6160 | -1.357 | — |
Applications
Where BHO2 is used.
Frequently Asked Questions
Common questions about BHO2, answered from cross-validated data.
What is BHO2?
BHO2 is a thermodynamically stable, insulating boron-based compound characterized by a diverse range of known structural arrangements.
What is BHO2 used for?
What is the band gap of BHO2?
Is BHO2 a metal, semiconductor, or insulator?
Is BHO2 thermodynamically stable?
What is the crystal structure of BHO2?
What is the density of BHO2?
How many polymorphs of BHO2 are known?
What elements does BHO2 contain?
Where does the data for BHO2 come from?
How It Compares
As a distinct inorganic compound, BHO2 occupies a unique position in material research, serving as a foundational reference point for boron-hydrogen-oxygen systems. Its thermodynamic stability and structural diversity distinguish it as a significant subject for ongoing investigation in the field of insulating materials.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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