Ti3O5
trititanium pentoxide · anosovite
Trititanium pentoxide is a titanium oxide phase known for its unique structural properties and phase transitions. It is primarily studied for its potential in thermal energy storage and advanced electronic switching devices.
OTi
Overview
Key Properties
Cross-validated computational properties for trititanium pentoxide, 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.
0.07 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.
44
3 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ti3O5, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -9.435 | 4.00 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0015 | -9.434 | 4.34 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0022 | -9.433 | 4.27 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0082 | -9.427 | 4.03 |
| P1 (No. 1) | triclinic | 0.00 | 0.1950 | -9.240 | 3.73 |
| P1 (No. 1) | triclinic | 0.02 | 0.1962 | -9.239 | 3.78 |
| P1 (No. 1) | triclinic | 0.07 | 0.1972 | -9.238 | 3.93 |
| P1 (No. 1) | triclinic | 0.04 | 0.2014 | -9.234 | 3.76 |
| P1 (No. 1) | triclinic | 0.02 | 0.2127 | -9.223 | 3.61 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.33 |
| P-62m (No. 189) | Hexagonal | — | — | — | 6.14 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.09 |
Uses
Applications
Where trititanium pentoxide is used.
thermal energy storageelectronic switching devicesphotocatalysis research
Reference
Frequently Asked Questions
Common questions about trititanium pentoxide, answered from cross-validated data.
What is Ti3O5?
Trititanium pentoxide is a titanium oxide phase known for its unique structural properties and phase transitions. It is primarily studied for its potential in thermal energy storage and advanced electronic switching devices.
More questions
What is Ti3O5 used for?
trititanium pentoxide (Ti3O5) is used in thermal energy storage, electronic switching devices, and photocatalysis research.
What is the band gap of Ti3O5?
trititanium pentoxide (Ti3O5) has a DFT-computed band gap of 0.07 eV across 44 reported structures.
Is Ti3O5 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Ti3O5 thermodynamically stable?
Yes — trititanium pentoxide (Ti3O5) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ti3O5?
The lowest-energy reported polymorph of trititanium pentoxide (Ti3O5) is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Ti3O5?
The computed density of the ground-state structure of trititanium pentoxide (Ti3O5) is 4.00 g/cm³.
How many polymorphs of Ti3O5 are known?
44 structures of Ti3O5 are reported across 3 databases, spanning 12 distinct space groups.
What elements does Ti3O5 contain?
trititanium pentoxide (Ti3O5) contains O and Ti (2 elements).
Where does the data for Ti3O5 come from?
Ti3O5 data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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