NbFeO4
NbFeO4 is a stable, semiconducting oxide material utilized in the study of oxygen-evolution catalysis.
About NbFeO4
NbFeO4 is a thermodynamically stable oxide that functions as a semiconductor. Its position on the convex hull indicates high structural integrity, making it a robust candidate for materials science investigations involving oxygen-evolution catalysis. The compound is characterized by a significant degree of structural diversity, as evidenced by numerous reported configurations across multiple databases. This complexity allows researchers to explore how different atomic arrangements influence its catalytic performance in electrochemical environments. By serving as a stable platform for redox reactions, this material contributes to the broader understanding of transition metal oxides in energy-related applications.
Key Properties
Cross-validated computational properties for NbFeO4, 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 NbFeO4. 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 NbFeO4, 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/m (No. 12) | monoclinic | 1.83 | 0.0000 | -8.888 | 4.54 |
| — | — | 1.77 | 0.0000 | -2.386 | — |
| — | — | 1.60 | 0.0002 | -2.386 | — |
| — | — | 1.97 | 0.0148 | -2.372 | — |
| Pnc2 (No. 30) | orthorhombic | 1.19 | 0.0234 | -8.864 | 5.17 |
| I-4m2 (No. 119) | tetragonal | 1.09 | 0.0359 | -8.852 | 4.57 |
| Pna21 (No. 33) | orthorhombic | 2.16 | 0.0468 | -8.841 | 5.14 |
| P2 (No. 3) | monoclinic | 1.85 | 0.0477 | -8.840 | 5.18 |
| P2/c (No. 13) | monoclinic | 0.00 | 0.0629 | -8.825 | 5.49 |
| P1 (No. 1) | triclinic | 1.70 | 0.0655 | -8.822 | 5.22 |
| Pnc2 (No. 30) | orthorhombic | 0.00 | 0.0793 | -2.110 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0808 | -2.108 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting NbFeO4.
Applications
Where NbFeO4 is used.
Frequently Asked Questions
Common questions about NbFeO4, answered from cross-validated data.
What is NbFeO4?
NbFeO4 is a stable, semiconducting oxide material utilized in the study of oxygen-evolution catalysis.
What is NbFeO4 used for?
What is the band gap of NbFeO4?
Is NbFeO4 a metal, semiconductor, or insulator?
Is NbFeO4 thermodynamically stable?
What is the crystal structure of NbFeO4?
What is the density of NbFeO4?
How many polymorphs of NbFeO4 are known?
How is NbFeO4 synthesized?
What elements does NbFeO4 contain?
Where does the data for NbFeO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxygen-evolution catalysts, NbFeO4 occupies a unique niche compared to more traditional battery-cathode materials like LiCoO2 or LiMn2O4. While those lithium-based oxides are optimized for ion intercalation and charge storage, NbFeO4 is primarily studied for its potential in catalytic surface reactions. Unlike the perovskite-structured LaMnO3, which is frequently utilized for its high conductivity and catalytic activity, NbFeO4 offers a distinct structural framework that provides researchers with an alternative pathway for tuning electronic properties in oxygen-evolution systems.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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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