TiBi2O5
TiBi2O5 is a thermodynamically stable semiconducting perovskite oxide that is structurally well-documented for its potential in advanced materials applications.
About TiBi2O5
TiBi2O5 is a semiconducting oxide that occupies a stable position on the thermodynamic convex hull. As a member of the perovskite-related family, it exhibits a robust structural framework that makes it a subject of interest for researchers investigating complex metal oxides with specific electronic properties. Its stability suggests potential for integration into functional device architectures where material longevity is critical. The compound is characterized by a well-defined structural profile, supported by multiple reported entries across major materials databases, highlighting its significance in the study of bismuth-titanium-based systems. It serves as a valuable candidate for exploring the interplay between transition metal d-orbitals and heavy-element bismuth cations in semiconducting oxides.
Key Properties
Cross-validated computational properties for TiBi2O5, 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 TiBi2O5. 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 TiBi2O5, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 2.58 | 0.0000 | -7.424 | 7.43 |
| Pnma (No. 62) | orthorhombic | 2.57 | 0.0173 | -7.406 | 7.51 |
| Cmc21 (No. 36) | orthorhombic | 2.72 | 0.0246 | -2.093 | — |
| Cmcm (No. 63) | orthorhombic | 1.75 | 0.0930 | -7.331 | 6.94 |
| Cmcm (No. 63) | orthorhombic | 1.61 | 0.1307 | -1.987 | — |
| Pnma (No. 62) | orthorhombic | — | — | — | 7.38 |
| Pnma (No. 62) | orthorhombic | — | — | — | 7.57 |
| Pnma (No. 62) | orthorhombic | — | — | — | 7.81 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.94 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 7.12 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 7.36 |
Synthesis Routes
Literature-extracted synthesis procedures targeting TiBi2O5.
Applications
Where TiBi2O5 is used.
Frequently Asked Questions
Common questions about TiBi2O5, answered from cross-validated data.
What is TiBi2O5?
TiBi2O5 is a thermodynamically stable semiconducting perovskite oxide that is structurally well-documented for its potential in advanced materials applications.
What is TiBi2O5 used for?
What is the band gap of TiBi2O5?
Is TiBi2O5 a metal, semiconductor, or insulator?
Is TiBi2O5 thermodynamically stable?
What is the crystal structure of TiBi2O5?
What is the density of TiBi2O5?
How many polymorphs of TiBi2O5 are known?
How is TiBi2O5 synthesized?
What elements does TiBi2O5 contain?
Where does the data for TiBi2O5 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly symmetric and widely utilized BaTiO3, which is a cornerstone of ferroelectric technology, TiBi2O5 represents a more specialized structural variant within the broader perovskite oxide class. While compounds like LaMnO3 or LaFeO3 are frequently studied for their magnetic and catalytic properties, TiBi2O5 offers a distinct electronic character that differentiates it from these lanthanum-based perovskites, positioning it as a unique subject for targeted semiconductor research.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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