Ba3Ti2O7
Ba3Ti2O7 is a metastable semiconducting perovskite oxide used in advanced materials research.
About Ba3Ti2O7
Ba3Ti2O7 is a complex perovskite oxide that exists in a metastable state. Its semiconducting electronic character makes it an intriguing subject for researchers investigating the interplay between structural geometry and charge transport properties in oxide systems.
This material is primarily utilized in fundamental materials science research to explore the limits of perovskite-related phase stability. Its existence across multiple reported structures highlights the structural diversity inherent in barium-titanium-oxygen systems.
Key Properties
Cross-validated computational properties for Ba3Ti2O7, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Ba3Ti2O7. 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 Ba3Ti2O7, 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. |
|---|---|---|---|---|---|
| Fmm2 (No. 42) | orthorhombic | 2.24 | 0.0123 | -3.281 | — |
| — | — | 1.80 | 0.0252 | -3.216 | — |
| Fmm2 (No. 42) | orthorhombic | 2.27 | 0.0319 | -8.088 | 5.79 |
| Fmm2 (No. 42) | orthorhombic | — | — | — | 5.79 |
| Fmm2 (No. 42) | orthorhombic | — | — | — | 6.05 |
| Fmm2 (No. 42) | orthorhombic | — | — | — | 5.92 |
Applications
Where Ba3Ti2O7 is used.
Frequently Asked Questions
Common questions about Ba3Ti2O7, answered from cross-validated data.
What is Ba3Ti2O7?
Ba3Ti2O7 is a metastable semiconducting perovskite oxide used in advanced materials research.
What is Ba3Ti2O7 used for?
What is the band gap of Ba3Ti2O7?
Is Ba3Ti2O7 a metal, semiconductor, or insulator?
Is Ba3Ti2O7 thermodynamically stable?
What is the crystal structure of Ba3Ti2O7?
How many polymorphs of Ba3Ti2O7 are known?
What elements does Ba3Ti2O7 contain?
Where does the data for Ba3Ti2O7 come from?
How It Compares
Within the perovskite oxides class.
Within the broad family of perovskite oxides, Ba3Ti2O7 occupies a distinct niche compared to highly stable, widely utilized members like BaTiO3. While BaTiO3 is a cornerstone of dielectric applications due to its robust stability, Ba3Ti2O7 represents a more complex, metastable phase that challenges standard synthesis pathways, contrasting with the well-characterized perovskites such as LaMnO3 or LaFeO3.
Related Compounds
Other Perovskite Oxides 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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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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