BO3
BO3 is a metastable, metallic boron oxide phase that exhibits significant structural diversity despite its thermodynamic instability.
About BO3
BO3 is a metallic boron oxide compound that occupies a unique position in the boron-oxygen phase space. Its electronic character stands out as metallic, distinguishing it from the typical insulating nature of most common boron oxides. Given its position above the thermodynamic hull, it is considered a metastable phase that requires specific synthesis conditions to be realized.
Despite its instability, the compound is characterized by significant structural complexity, with dozens of reported configurations across various databases. This structural richness makes it a subject of interest for theoretical studies exploring the limits of boron-oxygen bonding and the potential for metallic behavior in light-element oxides.
Key Properties
Cross-validated computational properties for BO3, 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 BO3. 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 BO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.2691 | -1.370 | — |
| — | — | 0.00 | 0.2705 | -1.369 | — |
| — | — | 0.00 | 0.7243 | -0.915 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.7925 | -0.798 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.8341 | -6.296 | 1.72 |
| P32 (No. 145) | trigonal | 0.00 | 0.8355 | -6.294 | 1.71 |
| — | — | 0.00 | 1.3677 | -0.272 | — |
| — | — | 0.00 | 1.6699 | 0.031 | — |
| — | — | 0.00 | 2.2668 | 0.627 | — |
| — | — | 0.00 | 3.1147 | 1.475 | — |
| — | — | 0.00 | 3.3772 | 1.738 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 3.39 |
Patent Landscape
1 patent reference BO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 10005675 | Li4Sr(BO3)2 compound, Li4Sr(BO3)2 nonlinear optical crystal, preparation method and use thereof | — | — |
Frequently Asked Questions
Common questions about BO3, answered from cross-validated data.
What is BO3?
BO3 is a metastable, metallic boron oxide phase that exhibits significant structural diversity despite its thermodynamic instability.
What is the band gap of BO3?
Is BO3 a metal, semiconductor, or insulator?
Is BO3 thermodynamically stable?
What is the crystal structure of BO3?
What is the density of BO3?
How many polymorphs of BO3 are known?
What elements does BO3 contain?
Where does the data for BO3 come from?
How It Compares
As a metallic boron oxide, BO3 represents an unconventional member of the boron-oxygen system. While most binary compounds in this class are stable, wide-gap insulators, this material is notable for its metallic electronic signature and metastable nature, highlighting the diverse bonding environments accessible to boron when coordinated with oxygen.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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