BaBiO3
Barium bismuthate · BBO
Barium bismuthate is a thermodynamically stable semiconducting oxide known for its structural diversity and potential in materials science research.
About Barium bismuthate
Barium bismuthate is a complex oxide that maintains a stable position on the thermodynamic convex hull. As a semiconducting material, it has attracted significant interest for its unique electronic properties and its ability to accommodate various structural distortions within its crystal lattice.
Its structural versatility is highlighted by the extensive number of reported configurations across multiple databases. This data richness makes it a focal point for researchers investigating the interplay between lattice geometry and electronic behavior in bismuth-based perovskite-type systems.
Key Properties
Cross-validated computational properties for Barium bismuthate, 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 BaBiO3. 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 BaBiO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.37 | 0.0000 | -2.071 | — |
| R-3 (No. 148) | trigonal | 0.04 | 0.0000 | -2.014 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -6.364 | 7.83 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -6.364 | 7.83 |
| — | — | 0.00 | 0.0008 | -2.070 | — |
| R-3 (No. 148) | trigonal | 0.06 | 0.0008 | -6.363 | 7.82 |
| — | — | 0.00 | 0.0009 | -2.070 | — |
| — | — | 0.25 | 0.0043 | -2.067 | — |
| — | — | 0.00 | 0.0052 | -2.066 | — |
| — | — | 0.00 | 0.0053 | -2.066 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0094 | -2.005 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0095 | -2.005 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaBiO3.
Applications
Where Barium bismuthate is used.
Frequently Asked Questions
Common questions about Barium bismuthate, answered from cross-validated data.
What is BaBiO3?
Barium bismuthate is a thermodynamically stable semiconducting oxide known for its structural diversity and potential in materials science research.
What is BaBiO3 used for?
What is the band gap of BaBiO3?
Is BaBiO3 a metal, semiconductor, or insulator?
Is BaBiO3 thermodynamically stable?
What is the crystal structure of BaBiO3?
What is the density of BaBiO3?
How many polymorphs of BaBiO3 are known?
How is BaBiO3 synthesized?
What elements does BaBiO3 contain?
Where does the data for BaBiO3 come from?
How It Compares
As a standalone subject in this context, barium bismuthate serves as a foundational example of a stable, semiconducting bismuth-based oxide. Its structural complexity and stability profile define it as a benchmark for understanding the electronic characteristics of similar ternary oxide systems.
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)
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