Fe2MoO4
Fe2MoO4 is a stable, semiconducting oxide material utilized in electrochemical research for its potential as an oxygen-evolution catalyst.
About Fe2MoO4
Fe2MoO4 is a semiconducting oxide that holds a significant position within the family of oxygen-evolution catalysts. As a thermodynamically stable phase located on the convex hull, it offers a robust structural foundation for electrochemical investigations. Its electronic properties make it a compelling candidate for exploring efficient charge transfer processes in catalytic environments.
This material is primarily studied for its potential to facilitate the oxygen evolution reaction, a critical bottleneck in water splitting and fuel cell technologies. By leveraging its stable crystalline framework, researchers aim to develop more durable and effective catalysts for sustainable energy systems.
Key Properties
Cross-validated computational properties for Fe2MoO4, 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 Fe2MoO4. 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 Fe2MoO4, 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. |
|---|---|---|---|---|---|
| Pbcn (No. 60) | orthorhombic | 2.66 | 0.0000 | -8.301 | 3.68 |
| P21/c (No. 14) | monoclinic | 2.50 | 0.0015 | -8.299 | 3.70 |
| P21 (No. 4) | monoclinic | 2.49 | 0.0032 | -8.297 | 3.84 |
| P-1 (No. 2) | triclinic | 2.44 | 0.0473 | -8.253 | 4.05 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.0782 | -8.432 | 5.36 |
| P21212 (No. 18) | orthorhombic | 0.92 | 0.6779 | -7.623 | 4.42 |
| No. 0 | unknown | — | — | — | 1.55 |
| Imma (No. 74) | Orthorhombic | — | — | — | 5.36 |
| Imma (No. 74) | Orthorhombic | — | — | — | 6.16 |
| Imma (No. 74) | Orthorhombic | — | — | — | 5.79 |
| Fd-3m (No. 227) | cubic | — | — | — | 1.47 |
Applications
Where Fe2MoO4 is used.
Frequently Asked Questions
Common questions about Fe2MoO4, answered from cross-validated data.
What is Fe2MoO4?
Fe2MoO4 is a stable, semiconducting oxide material utilized in electrochemical research for its potential as an oxygen-evolution catalyst.
What is Fe2MoO4 used for?
What is the band gap of Fe2MoO4?
Is Fe2MoO4 a metal, semiconductor, or insulator?
Is Fe2MoO4 thermodynamically stable?
What is the crystal structure of Fe2MoO4?
What is the density of Fe2MoO4?
How many polymorphs of Fe2MoO4 are known?
What elements does Fe2MoO4 contain?
Where does the data for Fe2MoO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, Fe2MoO4 distinguishes itself from common transition metal oxides like NiO or complex layered structures such as LiCoO2. While many members of this class are optimized for lithium-ion battery cathodes, Fe2MoO4 is specifically positioned for its catalytic activity, offering a distinct electronic profile compared to perovskite-based siblings like LaMnO3 or BiFeO3.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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