BiBO3
BiBO3 is a stable, wide-band-gap insulating compound consisting of bismuth, boron, and oxygen atoms.
About BiBO3
BiBO3 is a thermodynamically stable inorganic compound composed of bismuth, boron, and oxygen. As a wide-band-gap insulator, it exhibits electronic characteristics typical of materials that resist electrical conduction, making it a subject of interest for specialized dielectric or optical applications. Its position on the convex hull confirms its inherent stability under standard conditions. With multiple reported structures across various databases, this compound represents a versatile building block in solid-state chemistry. Its unique elemental combination allows for structural diversity, providing researchers with a stable platform to investigate the interplay between heavy metal cations and light borate frameworks.
Key Properties
Cross-validated computational properties for BiBO3, 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 BiBO3. 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 BiBO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.19 | 0.0000 | -2.122 | — |
| P21/c (No. 14) | monoclinic | 3.03 | 0.0000 | -2.017 | — |
| P21/c (No. 14) | monoclinic | 3.01 | 0.0000 | -7.373 | 6.86 |
| Pm-3m (No. 221) | cubic | 2.23 | 0.8757 | -1.142 | — |
| — | — | 2.44 | 0.9439 | -1.178 | — |
| — | — | 0.00 | 1.7435 | 0.417 | — |
| — | — | 0.00 | 2.3358 | 0.213 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 6.80 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.71 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.57 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.92 |
Applications
Where BiBO3 is used.
Frequently Asked Questions
Common questions about BiBO3, answered from cross-validated data.
What is BiBO3?
BiBO3 is a stable, wide-band-gap insulating compound consisting of bismuth, boron, and oxygen atoms.
What is BiBO3 used for?
What is the band gap of BiBO3?
Is BiBO3 a metal, semiconductor, or insulator?
Is BiBO3 thermodynamically stable?
What is the crystal structure of BiBO3?
How many polymorphs of BiBO3 are known?
What elements does BiBO3 contain?
Where does the data for BiBO3 come from?
How It Compares
As a distinct member of the bismuth borate family, BiBO3 occupies a stable structural niche that distinguishes it from more complex or metastable phases. It serves as a fundamental reference point for understanding how bismuth-oxygen polyhedra integrate with borate units to maintain thermodynamic integrity.
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)
- 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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