Na6PbO5
Na6PbO5 is a thermodynamically stable semiconducting ternary oxide composed of sodium, lead, and oxygen.
About Na6PbO5
Na6PbO5 is a complex sodium lead oxide that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined as semiconducting, making it a subject of interest for researchers investigating the interplay between alkali metal cations and heavy metal oxides in solid-state chemistry.
With multiple reported structures across major databases, this compound serves as a critical reference point for understanding phase stability in the sodium-lead-oxygen system. Its structural diversity highlights the complex coordination environments possible within this chemical class.
Key Properties
Cross-validated computational properties for Na6PbO5, 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 Na6PbO5. 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 Na6PbO5, 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. |
|---|---|---|---|---|---|
| — | — | 1.43 | 0.0000 | -1.518 | — |
| Cmcm (No. 63) | orthorhombic | 1.01 | 0.0000 | -4.602 | 4.31 |
| — | — | 1.32 | 0.0019 | -1.517 | — |
| I4mm (No. 107) | tetragonal | 1.24 | 0.0113 | -1.464 | — |
| Cmcm (No. 63) | orthorhombic | 1.16 | 0.0155 | -1.460 | — |
| I4mm (No. 107) | tetragonal | 1.06 | 0.0338 | -4.569 | 4.32 |
| I4mm (No. 107) | tetragonal | — | — | — | 4.29 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.08 |
| I4mm (No. 107) | tetragonal | — | — | — | 3.99 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.27 |
| I4mm (No. 107) | tetragonal | — | — | — | 3.83 |
| I4mm (No. 107) | tetragonal | — | — | — | 3.98 |
Applications
Where Na6PbO5 is used.
Frequently Asked Questions
Common questions about Na6PbO5, answered from cross-validated data.
What is Na6PbO5?
Na6PbO5 is a thermodynamically stable semiconducting ternary oxide composed of sodium, lead, and oxygen.
What is Na6PbO5 used for?
What is the band gap of Na6PbO5?
Is Na6PbO5 a metal, semiconductor, or insulator?
Is Na6PbO5 thermodynamically stable?
What is the crystal structure of Na6PbO5?
How many polymorphs of Na6PbO5 are known?
What elements does Na6PbO5 contain?
Where does the data for Na6PbO5 come from?
How It Compares
As a thermodynamically stable semiconducting oxide, Na6PbO5 occupies a distinct position within the broader landscape of alkali-lead oxides. It serves as a foundational example of how specific stoichiometry influences the electronic and structural behavior of complex ternary oxides.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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