TaFeO4
TaFeO4 is a stable semiconducting oxide material utilized in the study of oxygen-evolution catalysis for electrochemical energy conversion.
About TaFeO4
TaFeO4 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the oxygen-evolution catalyst class, it provides a robust framework for investigating charge transfer processes during electrochemical water splitting.
The material is characterized by a significant degree of structural diversity, with numerous reported configurations across major databases. This versatility makes it an intriguing candidate for researchers looking to tune catalytic performance through structural modifications in advanced energy systems.
Key Properties
Cross-validated computational properties for TaFeO4, 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 TaFeO4. 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 TaFeO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.04 | 0.0000 | -2.564 | — |
| I41md (No. 109) | tetragonal | 0.00 | 0.0000 | -9.362 | 7.50 |
| — | — | 1.87 | 0.0020 | -2.562 | — |
| C2/m (No. 12) | monoclinic | 1.39 | 0.0058 | -9.356 | 6.49 |
| P2/c (No. 13) | monoclinic | 0.22 | 0.0083 | -9.354 | 7.38 |
| — | — | 2.10 | 0.0107 | -2.553 | — |
| Cmm2 (No. 35) | orthorhombic | 1.80 | 0.0305 | -9.332 | 7.22 |
| I41md (No. 109) | tetragonal | 1.87 | 0.0335 | -9.329 | 7.24 |
| Cmmm (No. 65) | orthorhombic | 1.60 | 0.0356 | -9.326 | 7.25 |
| Pbcn (No. 60) | orthorhombic | 2.14 | 0.0360 | -9.326 | 7.48 |
| Pna21 (No. 33) | orthorhombic | 2.27 | 0.0420 | -9.320 | 7.34 |
| Pbcn (No. 60) | orthorhombic | 0.00 | 0.0428 | -2.337 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting TaFeO4.
Applications
Where TaFeO4 is used.
Frequently Asked Questions
Common questions about TaFeO4, answered from cross-validated data.
What is TaFeO4?
TaFeO4 is a stable semiconducting oxide material utilized in the study of oxygen-evolution catalysis for electrochemical energy conversion.
What is TaFeO4 used for?
What is the band gap of TaFeO4?
Is TaFeO4 a metal, semiconductor, or insulator?
Is TaFeO4 thermodynamically stable?
What is the crystal structure of TaFeO4?
What is the density of TaFeO4?
How many polymorphs of TaFeO4 are known?
How is TaFeO4 synthesized?
What elements does TaFeO4 contain?
Where does the data for TaFeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the lithium-based intercalation oxides such as LiCoO2 or LiNiO2 which are primarily utilized for battery cathodes, TaFeO4 functions as a stable semiconducting catalyst. It shares the complex oxide architecture found in perovskite-related materials like LaMnO3 or BiFeO3, yet it offers a distinct chemical environment centered on tantalum and iron that differentiates its catalytic pathway from the nickel-rich members of the class.
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.
Analyze TaFeO4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →