Ti4Bi2O11
Ti4Bi2O11 is a semiconducting perovskite oxide that exhibits near-hull stability, making it a candidate for synthesis in electronic material applications.
About Ti4Bi2O11
Ti4Bi2O11 is a complex perovskite oxide featuring bismuth and titanium. Its semiconducting electronic character and near-hull thermodynamic stability suggest it is a viable target for experimental synthesis and characterization within the broader landscape of functional oxides.
This material is of interest for its potential integration into electronic and optoelectronic devices where specific semiconducting properties are required. Its structural complexity, supported by multiple reported configurations, positions it as a significant subject for researchers exploring non-traditional perovskite architectures.
Key Properties
Cross-validated computational properties for Ti4Bi2O11, 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 Ti4Bi2O11. 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 Ti4Bi2O11, 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. |
|---|---|---|---|---|---|
| — | — | 2.01 | 0.0031 | -2.733 | — |
| — | — | 2.10 | 0.0042 | -2.732 | — |
| C2/c (No. 15) | monoclinic | 2.10 | 0.0088 | -8.481 | 6.25 |
| C2/m (No. 12) | monoclinic | 2.04 | 0.0095 | -8.481 | 6.28 |
| C2/m (No. 12) | monoclinic | 2.13 | 0.0109 | -2.723 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 6.27 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.29 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.29 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.09 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.44 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.24 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ti4Bi2O11.
Applications
Where Ti4Bi2O11 is used.
Frequently Asked Questions
Common questions about Ti4Bi2O11, answered from cross-validated data.
What is Ti4Bi2O11?
Ti4Bi2O11 is a semiconducting perovskite oxide that exhibits near-hull stability, making it a candidate for synthesis in electronic material applications.
What is Ti4Bi2O11 used for?
What is the band gap of Ti4Bi2O11?
Is Ti4Bi2O11 a metal, semiconductor, or insulator?
Is Ti4Bi2O11 thermodynamically stable?
What is the crystal structure of Ti4Bi2O11?
What is the density of Ti4Bi2O11?
How many polymorphs of Ti4Bi2O11 are known?
How is Ti4Bi2O11 synthesized?
What elements does Ti4Bi2O11 contain?
Where does the data for Ti4Bi2O11 come from?
How It Compares
Within the perovskite oxides class.
Unlike the widely utilized ferroelectric BaTiO3 or the magnetic transition metal perovskites like LaMnO3 and LaFeO3, Ti4Bi2O11 occupies a niche within the perovskite family due to its unique stoichiometry. While many class members like LaAlO3 serve as standard substrates or insulators, this compound offers a distinct semiconducting profile that differentiates it from the highly studied rare-earth-based variants.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- 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)
- 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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