As2PbO6
As2PbO6 is a stable, semiconducting lead arsenate oxide that exhibits significant structural variety.
About As2PbO6
As2PbO6 is a complex oxide featuring arsenic, lead, and oxygen. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within its chemical system, characterized by a semiconducting electronic structure that suggests potential for optoelectronic or sensing utility.
The material is notable for its structural diversity, with multiple reported configurations across major databases. This structural flexibility highlights its significance as a subject for fundamental research into the behavior of heavy-metal arsenates and their potential integration into specialized electronic components.
Key Properties
Cross-validated computational properties for As2PbO6, 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 As2PbO6. 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 As2PbO6, 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. |
|---|---|---|---|---|---|
| — | — | 2.31 | 0.0000 | -1.550 | — |
| P-31m (No. 162) | trigonal | 2.27 | 0.0000 | -1.347 | — |
| P-31m (No. 162) | trigonal | 2.14 | 0.0000 | -6.482 | 6.57 |
| P-31m (No. 162) | trigonal | — | — | — | 6.90 |
| P-31m (No. 162) | trigonal | — | — | — | 6.30 |
| P-31m (No. 162) | trigonal | — | — | — | 6.54 |
Applications
Where As2PbO6 is used.
Frequently Asked Questions
Common questions about As2PbO6, answered from cross-validated data.
What is As2PbO6?
As2PbO6 is a stable, semiconducting lead arsenate oxide that exhibits significant structural variety.
What is As2PbO6 used for?
What is the band gap of As2PbO6?
Is As2PbO6 a metal, semiconductor, or insulator?
Is As2PbO6 thermodynamically stable?
What is the crystal structure of As2PbO6?
How many polymorphs of As2PbO6 are known?
What elements does As2PbO6 contain?
Where does the data for As2PbO6 come from?
How It Compares
As a thermodynamically stable phase, As2PbO6 serves as a foundational reference point for understanding the stability and electronic behavior of lead-based arsenate oxides in the broader landscape of inorganic 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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