BaPbO3
Barium plumbate
Barium plumbate is a stable, semiconducting oxide known for its structural diversity and importance in solid-state materials research.
About Barium plumbate
Barium plumbate is a complex oxide that sits firmly on the thermodynamic convex hull, indicating significant structural stability. As a semiconducting material, it serves as a foundational subject for researchers investigating the interplay between heavy metal cations and oxygen frameworks in perovskite-like structures.
Its structural versatility is evidenced by a wide variety of reported crystallographic phases across multiple databases. This richness makes it a valuable model system for studying how atomic arrangements influence the electronic behavior of lead-based oxides in solid-state chemistry.
Key Properties
Cross-validated computational properties for Barium plumbate, 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 BaPbO3. 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 BaPbO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.62 | 0.0000 | -1.947 | — |
| Imma (No. 74) | orthorhombic | 0.20 | 0.0000 | -1.906 | — |
| Imma (No. 74) | orthorhombic | 0.20 | 0.0000 | -6.204 | 8.19 |
| C2/m (No. 12) | monoclinic | 0.19 | 0.0001 | -6.204 | 7.88 |
| I4/mcm (No. 140) | tetragonal | 0.03 | 0.0007 | -6.203 | 8.20 |
| — | — | 0.37 | 0.0012 | -1.946 | — |
| — | — | 0.37 | 0.0039 | -1.944 | — |
| — | — | 0.37 | 0.0049 | -1.943 | — |
| — | — | 0.25 | 0.0050 | -1.942 | — |
| — | — | 0.00 | 0.0068 | -1.941 | — |
| — | — | 0.37 | 0.0073 | -1.940 | — |
| — | — | 0.25 | 0.0087 | -1.939 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaPbO3.
Applications
Where Barium plumbate is used.
Frequently Asked Questions
Common questions about Barium plumbate, answered from cross-validated data.
What is BaPbO3?
Barium plumbate is a stable, semiconducting oxide known for its structural diversity and importance in solid-state materials research.
What is BaPbO3 used for?
What is the band gap of BaPbO3?
Is BaPbO3 a metal, semiconductor, or insulator?
Is BaPbO3 thermodynamically stable?
What is the crystal structure of BaPbO3?
How many polymorphs of BaPbO3 are known?
How is BaPbO3 synthesized?
What elements does BaPbO3 contain?
Where does the data for BaPbO3 come from?
How It Compares
As a thermodynamically stable oxide, BaPbO3 represents a robust example of a semiconducting plumbate. It serves as a benchmark for understanding the stability and electronic characteristics of complex oxides containing heavy metals, providing a baseline for exploring the wider landscape of plumbate-based 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)
- 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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