CaO6PbTi2
CaO6PbTi2 is a semiconducting perovskite titanate that sits near the stability limit, making it a subject of interest for materials science exploration.
About CaO6PbTi2
CaO6PbTi2 is a complex perovskite titanate that integrates calcium, lead, and titanium into a structured lattice. Its semiconducting electronic character makes it an intriguing candidate for functional oxide research, particularly where electronic tuning is required for device integration.
As a material positioned near the thermodynamic stability hull, it represents a viable target for synthesis and experimental characterization. Its existence across multiple structural databases underscores its potential significance in the broader family of titanate-based materials.
Key Properties
Cross-validated computational properties for CaO6PbTi2, 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 CaO6PbTi2, 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. |
|---|---|---|---|---|---|
| Amm2 (No. 38) | orthorhombic | 2.23 | 0.0103 | -8.253 | 5.63 |
| P4mm (No. 99) | tetragonal | 2.00 | 0.0347 | -8.228 | 5.86 |
| P4mm (No. 99) | — | — | — | — | — |
| — | — | — | — | — | 4.33 |
Applications
Where CaO6PbTi2 is used.
Frequently Asked Questions
Common questions about CaO6PbTi2, answered from cross-validated data.
What is CaO6PbTi2?
CaO6PbTi2 is a semiconducting perovskite titanate that sits near the stability limit, making it a subject of interest for materials science exploration.
What is CaO6PbTi2 used for?
What is the band gap of CaO6PbTi2?
Is CaO6PbTi2 a metal, semiconductor, or insulator?
Is CaO6PbTi2 thermodynamically stable?
What is the crystal structure of CaO6PbTi2?
What is the density of CaO6PbTi2?
How many polymorphs of CaO6PbTi2 are known?
What elements does CaO6PbTi2 contain?
Where does the data for CaO6PbTi2 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse family of perovskite titanates, CaO6PbTi2 occupies a unique niche compared to more common members like BaTiO3 or SrTiO3. While BaTiO3 is widely recognized for its robust ferroelectric properties, this compound offers a different compositional balance by incorporating lead alongside calcium, potentially altering the structural landscape and electronic response compared to standard binary or ternary titanates.
Related Compounds
Other Perovskite Titanates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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