Ti2CrO5
This compound is a mixed-metal oxide containing titanium and chromium. It is primarily studied for its structural properties and potential utility in advanced materials research.
Overview
Key Properties
Cross-validated computational properties for Ti2CrO5, 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.
0.30 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.
0.032 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ti2CrO5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.30 | 0.0322 | -9.365 | 4.23 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.23 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.53 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.42 |
| C2/c (No. 15) | — | — | — | — | — |
Uses
Applications
Where Ti2CrO5 is used.
Materials science researchCatalysis studiesSolid-state chemistry
Reference
Frequently Asked Questions
Common questions about Ti2CrO5, answered from cross-validated data.
What is Ti2CrO5?
This compound is a mixed-metal oxide containing titanium and chromium. It is primarily studied for its structural properties and potential utility in advanced materials research.
More questions
What is Ti2CrO5 used for?
Ti2CrO5 is used in materials science research, catalysis studies, and solid-state chemistry.
What is the band gap of Ti2CrO5?
Ti2CrO5 has a DFT-computed band gap of 0.30 eV across 5 reported structures.
Is Ti2CrO5 a metal, semiconductor, or insulator?
With a band gap up to 0.30 eV it is a semiconductor.
Is Ti2CrO5 thermodynamically stable?
Ti2CrO5 has a lowest energy above hull of 0.032 eV/atom (metastable).
What is the crystal structure of Ti2CrO5?
The lowest-energy reported polymorph of Ti2CrO5 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Ti2CrO5?
The computed density of the ground-state structure of Ti2CrO5 is 4.23 g/cm³.
How many polymorphs of Ti2CrO5 are known?
5 structures of Ti2CrO5 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ti2CrO5 contain?
Ti2CrO5 contains Cr, O, and Ti (3 elements).
Where does the data for Ti2CrO5 come from?
Ti2CrO5 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze Ti2CrO5 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →