Ba4CaTi5O15
Ba4CaTi5O15 is a metastable, semiconducting perovskite titanate containing barium, calcium, and titanium.
About Ba4CaTi5O15
Ba4CaTi5O15 belongs to the complex family of perovskite titanates, characterized by its semiconducting electronic nature. As a metastable phase, it represents a specialized structural configuration within the titanate group, offering researchers insights into the stability and phase behavior of multi-cation oxide systems.
This compound is of interest in materials science for its potential role in advanced dielectric and ceramic applications. Its structural complexity, supported by multiple reported entries across research databases, highlights its significance as a subject for studying the interplay between barium, calcium, and titanium in oxygen-rich lattices.
Key Properties
Cross-validated computational properties for Ba4CaTi5O15, 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 Ba4CaTi5O15, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 1.71 | 0.0281 | -8.412 | 5.51 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.51 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.84 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.67 |
| P4/mmm (No. 123) | — | — | — | — | — |
Applications
Where Ba4CaTi5O15 is used.
Frequently Asked Questions
Common questions about Ba4CaTi5O15, answered from cross-validated data.
What is Ba4CaTi5O15?
Ba4CaTi5O15 is a metastable, semiconducting perovskite titanate containing barium, calcium, and titanium.
What is Ba4CaTi5O15 used for?
What is the band gap of Ba4CaTi5O15?
Is Ba4CaTi5O15 a metal, semiconductor, or insulator?
Is Ba4CaTi5O15 thermodynamically stable?
What is the crystal structure of Ba4CaTi5O15?
What is the density of Ba4CaTi5O15?
How many polymorphs of Ba4CaTi5O15 are known?
What elements does Ba4CaTi5O15 contain?
Where does the data for Ba4CaTi5O15 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse class of perovskite titanates, Ba4CaTi5O15 occupies a more specialized niche compared to the ubiquitous and highly stable BaTiO3. While BaTiO3 is a foundational ferroelectric material, Ba4CaTi5O15 exhibits a more complex, metastable stoichiometry that distinguishes it from the simpler binary-cation titanates like SrTiO3 or CaTiO3.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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