O3PbTi0.48Zr0.52
O3PbTi0.48Zr0.52 has a DFT band gap of Metallic / not reported across 7 reported structures in 2 space groups; its reference structure is tetragonal (P4mm (No. 99)). Cross-validated across 1 computational databases.
Key Properties
Cross-validated computational properties for O3PbTi0.48Zr0.52, aggregated across 1 database.
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 O3PbTi0.48Zr0.52. Tight agreement means computed properties can be trusted without re-running calculations.
No independent DFT source reports a hull energy for O3PbTi0.48Zr0.52 yet, so cross-source agreement can't be assessed.
Reported Structures
Lowest-energy structures reported for O3PbTi0.48Zr0.52, 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. |
|---|---|---|---|---|---|
| Cm (No. 8) | monoclinic | — | — | — | 8.02 |
| Cm (No. 8) | monoclinic | — | — | — | 8.00 |
| Cm (No. 8) | monoclinic | — | — | — | 8.00 |
| P4mm (No. 99) | tetragonal | — | — | — | 8.01 |
| P4mm (No. 99) | tetragonal | — | — | — | 7.98 |
| P4mm (No. 99) | tetragonal | — | — | — | 8.00 |
| P4mm (No. 99) | tetragonal | — | — | — | 8.09 |
Synthesis Routes
Literature-extracted synthesis procedures targeting O3PbTi0.48Zr0.52.
Frequently Asked Questions
Common questions about O3PbTi0.48Zr0.52, answered from cross-validated data.
What is the band gap of O3PbTi0.48Zr0.52?
The reported DFT structures of O3PbTi0.48Zr0.52 show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
Is O3PbTi0.48Zr0.52 a metal, semiconductor, or insulator?
What is the crystal structure of O3PbTi0.48Zr0.52?
What is the density of O3PbTi0.48Zr0.52?
How many polymorphs of O3PbTi0.48Zr0.52 are known?
How is O3PbTi0.48Zr0.52 synthesized?
What elements does O3PbTi0.48Zr0.52 contain?
Where does the data for O3PbTi0.48Zr0.52 come from?
Related Compounds
Other Perovskite Titanates in the database.
Data sources & attribution
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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