As2PbO4
As2PbO4 is a stable, semiconducting ternary oxide containing arsenic, lead, and oxygen.
About As2PbO4
As2PbO4 is a distinct inorganic compound composed of arsenic, lead, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
This material exhibits semiconducting electronic characteristics, making it a subject of interest for fundamental studies in solid-state physics. Its existence across multiple reported structures highlights its versatility and the complexity of its bonding environment within the oxide class.
Key Properties
Cross-validated computational properties for As2PbO4, 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 As2PbO4. 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 As2PbO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.85 | 0.0000 | -6.338 | 5.82 |
| — | — | 2.85 | 0.0000 | -1.475 | — |
| P21/c (No. 14) | monoclinic | 2.81 | 0.0000 | -1.343 | — |
| — | — | 1.53 | 0.1919 | -1.283 | — |
| — | — | 1.14 | 0.4321 | -1.043 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 5.96 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.31 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.72 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.46 |
Frequently Asked Questions
Common questions about As2PbO4, answered from cross-validated data.
What is As2PbO4?
As2PbO4 is a stable, semiconducting ternary oxide containing arsenic, lead, and oxygen.
What is the band gap of As2PbO4?
Is As2PbO4 a metal, semiconductor, or insulator?
Is As2PbO4 thermodynamically stable?
What is the crystal structure of As2PbO4?
What is the density of As2PbO4?
How many polymorphs of As2PbO4 are known?
What elements does As2PbO4 contain?
Where does the data for As2PbO4 come from?
How It Compares
As a unique inorganic oxide, As2PbO4 serves as a benchmark for understanding the structural and electronic interplay between heavy metal cations and arsenic-oxygen frameworks, establishing a baseline for future exploration of similar complex ternary oxides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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