Ti2FeO5
Ti2FeO5 is a stable, semiconducting oxide material utilized in the study and development of oxygen-evolution catalysts.
About Ti2FeO5
Ti2FeO5 is a thermodynamically stable oxide that functions as a semiconductor. Its position on the convex hull highlights its robust structural integrity, making it a reliable candidate for research into oxygen-evolution reaction catalysts. The material has been identified in multiple structural configurations across various databases, underscoring its significance in materials science. It is primarily investigated for its potential to facilitate electrochemical processes where efficient oxygen production is required. By leveraging its semiconducting electronic character, researchers aim to optimize its performance in catalytic environments, contributing to the broader development of sustainable energy technologies.
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.
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 Ti2FeO5. 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 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. |
|---|---|---|---|---|---|
| — | — | 1.16 | 0.0000 | -2.855 | — |
| Cmcm (No. 63) | orthorhombic | 0.37 | 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 | 0.00 | 0.0487 | -2.701 | — |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.29 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.03 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.13 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.18 |
Applications
Where Ti2FeO5 is used.
Frequently Asked Questions
Common questions about Ti2FeO5, answered from cross-validated data.
What is Ti2FeO5?
Ti2FeO5 is a stable, semiconducting oxide material utilized in the study and development of oxygen-evolution catalysts.
What is Ti2FeO5 used for?
What is the band gap of Ti2FeO5?
Is Ti2FeO5 a metal, semiconductor, or insulator?
Is Ti2FeO5 thermodynamically stable?
What is the crystal structure of Ti2FeO5?
What is the density of Ti2FeO5?
How many polymorphs of Ti2FeO5 are known?
What elements does Ti2FeO5 contain?
Where does the data for Ti2FeO5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxide oxygen-evolution catalysts, Ti2FeO5 offers a distinct chemical composition compared to transition metal-rich oxides like NiO or complex perovskites such as BiFeO3 and LaMnO3. While many members of this class rely on high-valence transition metal centers to drive catalytic activity, Ti2FeO5 utilizes a unique titanium-iron framework that provides a stable alternative for electrochemical applications.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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