Ba2PbO4
Ba2PbO4 is a thermodynamically stable semiconducting complex oxide used in materials research.
About Ba2PbO4
Ba2PbO4 is a complex oxide composed of barium, lead, and oxygen. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within its chemical system, supported by multiple documented structural configurations across research databases. Its electronic character is defined as semiconducting, making it a subject of interest for fundamental materials research. The compound's stability suggests potential for integration into specialized electronic or optoelectronic frameworks where reliable phase behavior is essential. Its structural diversity indicates a flexible lattice capable of accommodating various synthetic conditions, which is a hallmark of high-quality inorganic oxides.
Key Properties
Cross-validated computational properties for Ba2PbO4, 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 Ba2PbO4. 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 Ba2PbO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.60 | 0.0000 | -2.209 | — |
| I4/mmm (No. 139) | tetragonal | 1.25 | 0.0000 | -2.204 | — |
| I4/mmm (No. 139) | tetragonal | 1.25 | 0.0000 | -2.204 | — |
| I4/mmm (No. 139) | tetragonal | 1.25 | 0.0000 | -2.204 | — |
| I4/mmm (No. 139) | tetragonal | 1.25 | 0.0000 | -2.204 | — |
| I4/mmm (No. 139) | tetragonal | 1.23 | 0.0000 | -6.275 | 7.20 |
| — | — | 1.35 | 0.0482 | -2.161 | — |
| I4/mmm (No. 139) | tetragonal | — | — | — | 7.39 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 7.45 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 7.27 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 7.42 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 6.99 |
Applications
Where Ba2PbO4 is used.
Frequently Asked Questions
Common questions about Ba2PbO4, answered from cross-validated data.
What is Ba2PbO4?
Ba2PbO4 is a thermodynamically stable semiconducting complex oxide used in materials research.
What is Ba2PbO4 used for?
What is the band gap of Ba2PbO4?
Is Ba2PbO4 a metal, semiconductor, or insulator?
Is Ba2PbO4 thermodynamically stable?
What is the crystal structure of Ba2PbO4?
How many polymorphs of Ba2PbO4 are known?
What elements does Ba2PbO4 contain?
Where does the data for Ba2PbO4 come from?
How It Compares
As a thermodynamically stable semiconducting oxide, Ba2PbO4 occupies a significant position within its chemical family. It serves as a foundational reference point for understanding the interplay between heavy metal cations and alkaline earth oxides, providing a stable baseline for future research into related complex 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)
- 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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