Ti2FeO5
This compound is a mixed-metal oxide that belongs to the pseudobrookite mineral group. It is primarily studied for its magnetic properties and its potential utility in advanced electronic or catalytic materials.
Overview
Key Properties
Cross-validated computational properties for Ti2FeO5, 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.
1.06–1.65 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.
0.001 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.
7
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Ti2FeO5, 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 | 1.52 | 0.0008 | -9.146 | 4.18 |
| P21 (No. 4) | monoclinic | 1.65 | 0.0086 | -9.138 | 4.02 |
| P-1 (No. 2) | triclinic | 1.06 | 0.0185 | -9.128 | 3.99 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.03 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.29 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 4.18 |
| Cmcm (No. 63) | — | — | — | — | — |
Uses
Applications
Where Ti2FeO5 is used.
Magnetic materials researchCatalysisSolid-state electronics research
Reference
Frequently Asked Questions
Common questions about Ti2FeO5, answered from cross-validated data.
What is Ti2FeO5?
This compound is a mixed-metal oxide that belongs to the pseudobrookite mineral group. It is primarily studied for its magnetic properties and its potential utility in advanced electronic or catalytic materials.
More questions
What is Ti2FeO5 used for?
Ti2FeO5 is used in magnetic materials research, catalysis, and solid-state electronics research.
What is the band gap of Ti2FeO5?
Ti2FeO5 has a DFT-computed band gap of 1.06–1.65 eV across 7 reported structures.
Is Ti2FeO5 a metal, semiconductor, or insulator?
With a band gap up to 1.65 eV it is a semiconductor.
Is Ti2FeO5 thermodynamically stable?
Yes — Ti2FeO5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ti2FeO5?
The lowest-energy reported polymorph of Ti2FeO5 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Ti2FeO5?
The computed density of the ground-state structure of Ti2FeO5 is 4.18 g/cm³.
How many polymorphs of Ti2FeO5 are known?
7 structures of Ti2FeO5 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Ti2FeO5 contain?
Ti2FeO5 contains Fe, O, and Ti (3 elements).
Where does the data for Ti2FeO5 come from?
Ti2FeO5 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Oxide Oxygen-Evolution 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).
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