Ba3Ti2O7
This compound is a complex oxide belonging to the Ruddlesden-Popper phase family. It is primarily studied for its structural properties and potential utility in advanced electronic and dielectric technologies.
Overview
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.
2.27 eV
Range across DFT structures
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.
0.032 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
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 | 2.27 | 0.0319 | -8.088 | 5.79 |
| Fmm2 (No. 42) | Orthorhombic | — | — | — | 5.79 |
| Fmm2 (No. 42) | Orthorhombic | — | — | — | 6.05 |
| Fmm2 (No. 42) | Orthorhombic | — | — | — | 5.92 |
| Fmm2 (No. 42) | — | — | — | — | — |
Uses
Applications
Where Ba3Ti2O7 is used.
Dielectric materials researchElectronic component developmentSolid-state chemistry research
Reference
Frequently Asked Questions
Common questions about Ba3Ti2O7, answered from cross-validated data.
What is Ba3Ti2O7?
This compound is a complex oxide belonging to the Ruddlesden-Popper phase family. It is primarily studied for its structural properties and potential utility in advanced electronic and dielectric technologies.
More questions
What is Ba3Ti2O7 used for?
Ba3Ti2O7 is used in dielectric materials research, electronic component development, and solid-state chemistry research.
What is the band gap of Ba3Ti2O7?
Ba3Ti2O7 has a DFT-computed band gap of 2.27 eV across 5 reported structures.
Is Ba3Ti2O7 a metal, semiconductor, or insulator?
With a band gap up to 2.27 eV it is a semiconductor.
Is Ba3Ti2O7 thermodynamically stable?
Ba3Ti2O7 has a lowest energy above hull of 0.032 eV/atom (metastable).
What is the crystal structure of Ba3Ti2O7?
The lowest-energy reported polymorph of Ba3Ti2O7 is orthorhombic symmetry, space group Fmm2 (No. 42).
What is the density of Ba3Ti2O7?
The computed density of the ground-state structure of Ba3Ti2O7 is 5.79 g/cm³.
How many polymorphs of Ba3Ti2O7 are known?
5 structures of Ba3Ti2O7 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba3Ti2O7 contain?
Ba3Ti2O7 contains Ba, O, and Ti (3 elements).
Where does the data for Ba3Ti2O7 come from?
Ba3Ti2O7 data is cross-referenced from materials_project, mpaloe, jarvis.
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Related Compounds
Other Perovskite Oxides 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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