BaSr3Ti4O12
BaSr3Ti4O12 is a semiconducting perovskite titanate that is considered a promising, stable candidate for advanced materials research.
About BaSr3Ti4O12
BaSr3Ti4O12 belongs to the versatile family of perovskite titanates, characterized by its semiconducting electronic nature. Its structural complexity and near-hull thermodynamic stability suggest it is a viable candidate for synthesis and experimental characterization within advanced materials science.
As a member of this titanate class, it contributes to the broader understanding of how cation substitution influences the electronic and structural properties of oxide frameworks. It is primarily investigated for its potential roles in electronic devices and dielectric applications where precise control over material properties is required.
Key Properties
Cross-validated computational properties for BaSr3Ti4O12, aggregated across 2 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 BaSr3Ti4O12. 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 BaSr3Ti4O12, 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 | 1.79 | 0.0000 | -3.412 | — |
| P4/mmm (No. 123) | tetragonal | 1.22 | 0.0037 | -8.431 | 5.20 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.49 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.34 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 5.20 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaSr3Ti4O12.
Applications
Where BaSr3Ti4O12 is used.
Frequently Asked Questions
Common questions about BaSr3Ti4O12, answered from cross-validated data.
What is BaSr3Ti4O12?
BaSr3Ti4O12 is a semiconducting perovskite titanate that is considered a promising, stable candidate for advanced materials research.
What is BaSr3Ti4O12 used for?
What is the band gap of BaSr3Ti4O12?
Is BaSr3Ti4O12 a metal, semiconductor, or insulator?
Is BaSr3Ti4O12 thermodynamically stable?
What is the crystal structure of BaSr3Ti4O12?
How many polymorphs of BaSr3Ti4O12 are known?
How is BaSr3Ti4O12 synthesized?
What elements does BaSr3Ti4O12 contain?
Where does the data for BaSr3Ti4O12 come from?
How It Compares
Within the perovskite titanates class.
Within the diverse perovskite titanate class, BaSr3Ti4O12 occupies a niche position compared to widely recognized, high-symmetry members like BaTiO3 and SrTiO3. While those simpler compounds serve as foundational standards for ferroelectric and dielectric research, BaSr3Ti4O12 represents a more complex structural arrangement that bridges the gap between simple perovskites and more intricate layered titanates like Sr3Ti2O7.
Related Compounds
Other Perovskite Titanates in the database.
Data sources & attribution
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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