BaTi2O5
BaTi2O5 is a stable, semiconducting barium titanium oxide used in materials research for its unique structural properties.
About BaTi2O5
BaTi2O5 is a semiconducting oxide that exists as a stable phase on the convex hull. As a member of the perovskite-related family, it is characterized by a complex arrangement of barium, titanium, and oxygen atoms that dictate its electronic behavior.
This material is of significant interest in materials science due to its structural integrity and potential for integration into functional electronic devices. Its stability makes it a reliable candidate for researchers investigating the interplay between crystal structure and semiconducting properties.
Key Properties
Cross-validated computational properties for BaTi2O5, 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 BaTi2O5. 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 BaTi2O5, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.80 | 0.0000 | -8.838 | 4.69 |
| — | — | 2.64 | 0.0000 | -3.302 | — |
| C2 (No. 5) | monoclinic | 2.15 | 0.0021 | -8.836 | 5.06 |
| C2/m (No. 12) | monoclinic | 1.88 | 0.0052 | -3.325 | — |
| — | — | 2.05 | 0.0137 | -3.288 | — |
| — | — | 1.79 | 0.0151 | -3.286 | — |
| C2/m (No. 12) | monoclinic | 1.82 | 0.0230 | -8.815 | 4.94 |
| — | — | 1.85 | 0.0300 | -3.272 | — |
| C2 (No. 5) | monoclinic | — | — | — | 5.12 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.78 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.65 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.13 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaTi2O5.
Applications
Where BaTi2O5 is used.
Frequently Asked Questions
Common questions about BaTi2O5, answered from cross-validated data.
What is BaTi2O5?
BaTi2O5 is a stable, semiconducting barium titanium oxide used in materials research for its unique structural properties.
What is BaTi2O5 used for?
What is the band gap of BaTi2O5?
Is BaTi2O5 a metal, semiconductor, or insulator?
Is BaTi2O5 thermodynamically stable?
What is the crystal structure of BaTi2O5?
What is the density of BaTi2O5?
How many polymorphs of BaTi2O5 are known?
How is BaTi2O5 synthesized?
What elements does BaTi2O5 contain?
Where does the data for BaTi2O5 come from?
How It Compares
Within the perovskite oxides class.
While BaTi2O5 shares the perovskite-related oxide classification with well-known materials like BaTiO3, it occupies a distinct structural niche. Unlike the highly symmetric and widely utilized BaTiO3, this compound offers a different stoichiometric balance that provides unique opportunities for exploring phase stability and electronic performance within the broader oxide family.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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