TbFeO3
terbium orthoferrite · terbium iron oxide
TbFeO3 is a stable, semiconducting terbium iron oxide utilized primarily for its catalytic properties in oxygen-evolution processes.
About terbium orthoferrite
TbFeO3 is a complex oxide belonging to the orthoferrite family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it maintains structural integrity under various processing conditions, making it a robust candidate for functional material applications.
This compound plays a significant role in the field of oxygen-evolution catalysts, where its specific electronic structure facilitates electrochemical reactions. Its stability and predictable behavior make it an important subject for research into efficient energy conversion and storage technologies.
Key Properties
Cross-validated computational properties for terbium orthoferrite, aggregated across 2 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 TbFeO3. 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 TbFeO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -2.628 | — |
| Pnma (No. 62) | orthorhombic | 1.63 | 0.0001 | -8.435 | 7.66 |
| — | — | 1.16 | 0.0001 | -2.643 | — |
| — | — | 1.05 | 0.0589 | -2.585 | — |
| — | — | 1.06 | 0.0590 | -2.585 | — |
| — | — | 1.06 | 0.0724 | -2.571 | — |
| — | — | 2.29 | 0.0984 | -2.545 | — |
| — | — | 0.65 | 0.1254 | -2.518 | — |
| — | — | 0.91 | 0.1906 | -2.453 | — |
| — | — | 0.27 | 0.3074 | -2.336 | — |
| — | — | 0.00 | 0.3074 | -2.336 | — |
| — | — | 0.00 | 0.3075 | -2.336 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting TbFeO3.
Applications
Where terbium orthoferrite is used.
Frequently Asked Questions
Common questions about terbium orthoferrite, answered from cross-validated data.
What is TbFeO3?
TbFeO3 is a stable, semiconducting terbium iron oxide utilized primarily for its catalytic properties in oxygen-evolution processes.
What is TbFeO3 used for?
What is the band gap of TbFeO3?
Is TbFeO3 a metal, semiconductor, or insulator?
Is TbFeO3 thermodynamically stable?
What is the crystal structure of TbFeO3?
How many polymorphs of TbFeO3 are known?
How is TbFeO3 synthesized?
What elements does TbFeO3 contain?
Where does the data for TbFeO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, TbFeO3 stands out for its structural stability compared to more volatile or less chemically robust members like LaNiO3. While materials such as LiCoO2 are primarily recognized for their role in battery cathodes, TbFeO3 offers a distinct magnetic and electronic profile that distinguishes it from the broader range of transition metal oxides like NiO or LaMnO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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