ZrPbO3
ZrPbO3 is a metastable perovskite oxide that functions as a wide-gap insulator.
About ZrPbO3
ZrPbO3 is a perovskite oxide that exhibits wide-band-gap insulating behavior. As a metastable compound, it represents an intriguing subject for researchers investigating the stability and structural diversity of complex lead-based oxides.
Its existence within a well-documented class of materials highlights the importance of phase control in perovskite synthesis. The compound serves as a valuable case study for understanding how atomic arrangements influence the properties of oxides in the broader perovskite family.
Key Properties
Cross-validated computational properties for ZrPbO3, 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 ZrPbO3. 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 ZrPbO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.01 | 0.0195 | -2.689 | — |
| Amm2 (No. 38) | orthorhombic | 2.81 | 0.0208 | -2.699 | — |
| Pbam (No. 55) | orthorhombic | 2.78 | 0.0258 | -8.271 | 7.75 |
| Pba2 (No. 32) | orthorhombic | 2.85 | 0.0304 | -8.267 | 7.60 |
| — | — | 2.85 | 0.0305 | -2.678 | — |
| — | — | 2.94 | 0.0307 | -2.678 | — |
| — | — | 2.40 | 0.0308 | -2.678 | — |
| Amm2 (No. 38) | orthorhombic | 2.67 | 0.0329 | -8.264 | 7.53 |
| — | — | 2.51 | 0.0338 | -2.675 | — |
| Pnma (No. 62) | orthorhombic | 2.64 | 0.0349 | -8.262 | 7.89 |
| — | — | 3.05 | 0.0359 | -2.672 | — |
| Pm (No. 6) | monoclinic | 2.63 | 0.0364 | -8.261 | 7.53 |
Synthesis Routes
Literature-extracted synthesis procedures targeting ZrPbO3.
Applications
Where ZrPbO3 is used.
Frequently Asked Questions
Common questions about ZrPbO3, answered from cross-validated data.
What is ZrPbO3?
ZrPbO3 is a metastable perovskite oxide that functions as a wide-gap insulator.
What is ZrPbO3 used for?
What is the band gap of ZrPbO3?
Is ZrPbO3 a metal, semiconductor, or insulator?
Is ZrPbO3 thermodynamically stable?
What is the crystal structure of ZrPbO3?
What is the density of ZrPbO3?
How many polymorphs of ZrPbO3 are known?
How is ZrPbO3 synthesized?
What elements does ZrPbO3 contain?
Where does the data for ZrPbO3 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly stable and widely utilized BaTiO3, ZrPbO3 is a metastable phase that requires careful processing conditions to synthesize. While materials like LaMnO3 and LaFeO3 are frequently studied for their magnetic and electronic transitions, ZrPbO3 remains a specialized member of the perovskite class, offering a distinct structural profile compared to the more common lanthanide-based perovskites.
Related Compounds
Other Perovskite Oxides in the database.
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)
Analyze ZrPbO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →