TiBi2O5
This inorganic compound is a mixed-metal oxide containing titanium and bismuth. It is primarily studied for its potential properties in advanced materials science and solid-state chemistry research.
Overview
Key Properties
Cross-validated computational properties for TiBi2O5, 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.
1.88–2.74 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 3 space groups
Crystallography
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 | 2.74 | 0.0000 | -7.424 | 7.43 |
| Pnma (No. 62) | orthorhombic | 2.64 | 0.0173 | -7.406 | 7.51 |
| Cmcm (No. 63) | orthorhombic | 1.88 | 0.0930 | -7.331 | 6.94 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmc21 (No. 36) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.38 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.81 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 7.57 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.94 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.36 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 7.12 |
Uses
Applications
Where TiBi2O5 is used.
Materials science researchSolid-state chemistry studiesCatalysis research
Reference
Frequently Asked Questions
Common questions about TiBi2O5, answered from cross-validated data.
What is TiBi2O5?
This inorganic compound is a mixed-metal oxide containing titanium and bismuth. It is primarily studied for its potential properties in advanced materials science and solid-state chemistry research.
More questions
What is TiBi2O5 used for?
TiBi2O5 is used in materials science research, solid-state chemistry studies, and catalysis research.
What is the band gap of TiBi2O5?
TiBi2O5 has a DFT-computed band gap of 1.88–2.74 eV across 11 reported structures.
Is TiBi2O5 a metal, semiconductor, or insulator?
With a band gap up to 2.74 eV it is a semiconductor.
Is TiBi2O5 thermodynamically stable?
Yes — TiBi2O5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TiBi2O5?
The lowest-energy reported polymorph of TiBi2O5 is orthorhombic symmetry, space group Cmc21 (No. 36).
What is the density of TiBi2O5?
The computed density of the ground-state structure of TiBi2O5 is 7.43 g/cm³.
How many polymorphs of TiBi2O5 are known?
11 structures of TiBi2O5 are reported across 3 databases, spanning 3 distinct space groups.
What elements does TiBi2O5 contain?
TiBi2O5 contains Bi, O, and Ti (3 elements).
Where does the data for TiBi2O5 come from?
TiBi2O5 data is cross-referenced from materials_project, jarvis, mpaloe.
Explore
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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