HfO3Pb
HfO3Pb is a semiconducting ternary oxide of hafnium and lead that is considered a promising candidate for experimental synthesis.
About HfO3Pb
HfO3Pb is a complex oxide composed of hafnium, oxygen, and lead. It exhibits semiconducting electronic behavior, positioning it as a functional material for potential integration into electronic or optoelectronic device architectures. Its structural complexity is highlighted by multiple reported configurations across crystallographic databases. As a near-hull stable phase, this compound is considered a viable candidate for experimental synthesis. Its thermodynamic profile suggests that it can be stabilized under appropriate processing conditions, making it a target for researchers exploring novel perovskite-related or complex oxide frameworks.
Key Properties
Cross-validated computational properties for HfO3Pb, 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.
Reported Structures
Lowest-energy structures reported for HfO3Pb, 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. |
|---|---|---|---|---|---|
| Pbam (No. 55) | orthorhombic | 2.72 | 0.0094 | -8.693 | 10.34 |
| Pba2 (No. 32) | orthorhombic | 2.78 | 0.0129 | -8.690 | 9.91 |
| Pnma (No. 62) | orthorhombic | 2.76 | 0.0148 | -8.688 | 10.47 |
| Pm-3m (No. 221) | cubic | 2.41 | 0.0406 | -8.662 | 10.04 |
| Pbam (No. 55) | orthorhombic | 2.39 | 0.2779 | -8.425 | 9.37 |
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Applications
Where HfO3Pb is used.
Frequently Asked Questions
Common questions about HfO3Pb, answered from cross-validated data.
What is HfO3Pb?
HfO3Pb is a semiconducting ternary oxide of hafnium and lead that is considered a promising candidate for experimental synthesis.
What is HfO3Pb used for?
What is the band gap of HfO3Pb?
Is HfO3Pb a metal, semiconductor, or insulator?
Is HfO3Pb thermodynamically stable?
What is the crystal structure of HfO3Pb?
What is the density of HfO3Pb?
How many polymorphs of HfO3Pb are known?
What elements does HfO3Pb contain?
Where does the data for HfO3Pb come from?
How It Compares
As a unique ternary oxide, HfO3Pb represents a specialized intersection of lead-based chemistry and hafnium-based oxides. While it does not share a direct structural family with common binary oxides, it serves as an important entry in the broader landscape of complex transition metal oxides, offering a distinct electronic character that differentiates it from simpler, more conventional dielectric materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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