BiO2
BiO2 is a thermodynamically stable, semiconducting bismuth oxide that is well-documented in structural databases.
About BiO2
BiO2 is a binary oxide of bismuth that exhibits semiconducting electronic characteristics. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within the bismuth-oxygen system. Its structural integrity makes it a subject of significant interest for researchers investigating stable inorganic semiconductors.
With a high degree of data richness and hundreds of reported structures across various databases, this compound serves as a key reference point for understanding bismuth-based materials. Its stability profile suggests potential utility in applications where consistent electronic behavior is required under varying environmental conditions.
Key Properties
Cross-validated computational properties for BiO2, aggregated across 6 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 BiO2. 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 BiO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.39 | 0.0000 | -1.285 | — |
| C2/c (No. 15) | monoclinic | 1.04 | 0.0000 | -6.055 | 9.36 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0207 | -6.034 | 8.38 |
| C2/c (No. 15) | monoclinic | 0.97 | 0.0224 | -1.137 | — |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0632 | -1.096 | — |
| R3m (No. 160) | trigonal | 0.00 | 0.0716 | -5.983 | 9.19 |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0724 | -5.983 | 8.66 |
| Pmc21 (No. 26) | orthorhombic | 0.52 | 0.0791 | -5.976 | 7.28 |
| R3m (No. 160) | trigonal | 0.00 | 0.0831 | -1.076 | — |
| P1 (No. 1) | triclinic | 0.03 | 0.0859 | -5.969 | 8.16 |
| P21/c (No. 14) | monoclinic | 0.41 | 0.0883 | -1.071 | — |
| I4/m (No. 87) | tetragonal | 0.00 | 0.0897 | -5.965 | 6.54 |
Applications
Where BiO2 is used.
Frequently Asked Questions
Common questions about BiO2, answered from cross-validated data.
What is BiO2?
BiO2 is a thermodynamically stable, semiconducting bismuth oxide that is well-documented in structural databases.
What is BiO2 used for?
What is the band gap of BiO2?
Is BiO2 a metal, semiconductor, or insulator?
Is BiO2 thermodynamically stable?
What is the crystal structure of BiO2?
What is the density of BiO2?
How many polymorphs of BiO2 are known?
What elements does BiO2 contain?
Where does the data for BiO2 come from?
How It Compares
As a thermodynamically stable oxide, BiO2 occupies a significant position in the landscape of bismuth-based semiconductors, serving as a foundational reference for the study of complex metal-oxide phases.
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)
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