Nb2PbO6
Nb2PbO6 is a thermodynamically stable semiconducting perovskite oxide used in advanced materials research.
About Nb2PbO6
Nb2PbO6 is a thermodynamically stable perovskite oxide that occupies a distinct position within the class of complex oxides. Its semiconducting electronic character makes it an intriguing candidate for electronic and optoelectronic applications where stable, inorganic frameworks are required.
As a member of the diverse perovskite family, this compound benefits from a highly ordered structural arrangement. Its presence on the convex hull underscores its inherent stability, providing a reliable foundation for researchers investigating the interplay between lead-niobate chemistry and functional material performance.
Key Properties
Cross-validated computational properties for Nb2PbO6, 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 Nb2PbO6. 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 Nb2PbO6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 2.59 | 0.0000 | -2.477 | — |
| — | — | 2.06 | 0.0000 | -2.557 | — |
| R-3 (No. 148) | trigonal | 3.04 | 0.0006 | -8.701 | 6.47 |
| — | — | 2.61 | 0.0007 | -2.556 | — |
| R3 (No. 146) | trigonal | 2.60 | 0.0009 | -8.700 | 6.47 |
| R3m (No. 160) | trigonal | 2.46 | 0.0088 | -8.693 | 6.47 |
| Pm (No. 6) | monoclinic | 1.93 | 0.0103 | -8.691 | 6.06 |
| Ama2 (No. 40) | orthorhombic | 1.93 | 0.0125 | -8.689 | 6.08 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 6.62 |
| R3 (No. 146) | trigonal | — | — | — | 6.55 |
| R3 (No. 146) | trigonal | — | — | — | 6.37 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 6.63 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Nb2PbO6.
Applications
Where Nb2PbO6 is used.
Frequently Asked Questions
Common questions about Nb2PbO6, answered from cross-validated data.
What is Nb2PbO6?
Nb2PbO6 is a thermodynamically stable semiconducting perovskite oxide used in advanced materials research.
What is Nb2PbO6 used for?
What is the band gap of Nb2PbO6?
Is Nb2PbO6 a metal, semiconductor, or insulator?
Is Nb2PbO6 thermodynamically stable?
What is the crystal structure of Nb2PbO6?
What is the density of Nb2PbO6?
How many polymorphs of Nb2PbO6 are known?
How is Nb2PbO6 synthesized?
What elements does Nb2PbO6 contain?
Where does the data for Nb2PbO6 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly studied ferroelectric BiFeO3 or the widely used dielectric BaTiO3, Nb2PbO6 represents a more specialized niche within the perovskite oxide class. While siblings like LaMnO3 and LaCoO3 are frequently explored for their magnetic and catalytic properties, Nb2PbO6 is distinguished by its specific stoichiometry and stable semiconducting nature, offering a unique structural alternative to the more common lanthanum-based perovskites.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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