FeMoO4
Iron molybdate · Ferric molybdate
FeMoO4 is a stable semiconducting iron-molybdenum oxide used as a catalyst for oxygen-evolution reactions in electrochemical energy systems.
About Iron molybdate
Iron molybdate 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 exhibits robust structural integrity, making it a reliable candidate for catalytic investigations where material longevity is essential. The compound's electronic nature facilitates charge transfer processes necessary for efficient electrochemical performance.
This material is primarily utilized in research contexts focused on water splitting and energy conversion technologies. Its ability to participate in oxygen-evolution reactions stems from the synergistic interaction between iron and molybdenum centers within the oxide lattice, which helps modulate the catalytic activity required for industrial-scale electrochemical applications.
Key Properties
Cross-validated computational properties for Iron molybdate, aggregated across 4 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 FeMoO4. 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 FeMoO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.76 | 0.0000 | -2.088 | — |
| C2/m (No. 12) | monoclinic | 2.04 | 0.0004 | -8.393 | 4.11 |
| C2/m (No. 12) | monoclinic | 1.51 | 0.0004 | -8.393 | 4.49 |
| — | — | 1.07 | 0.0244 | -2.064 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0322 | -1.813 | — |
| — | — | 1.07 | 0.0458 | -2.042 | — |
| — | — | 1.88 | 0.2143 | -1.874 | — |
| — | — | 0.00 | 0.3089 | -1.779 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.11 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.44 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.91 |
Applications
Where Iron molybdate is used.
Frequently Asked Questions
Common questions about Iron molybdate, answered from cross-validated data.
What is FeMoO4?
FeMoO4 is a stable semiconducting iron-molybdenum oxide used as a catalyst for oxygen-evolution reactions in electrochemical energy systems.
What is FeMoO4 used for?
What is the band gap of FeMoO4?
Is FeMoO4 a metal, semiconductor, or insulator?
Is FeMoO4 thermodynamically stable?
What is the crystal structure of FeMoO4?
What is the density of FeMoO4?
How many polymorphs of FeMoO4 are known?
What elements does FeMoO4 contain?
Where does the data for FeMoO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the layered lithium-based oxides such as LiCoO2 or LiNiO2 that are frequently employed in battery cathodes, FeMoO4 functions primarily as a stable catalytic oxide. While materials like BiFeO3 or LaMnO3 often feature complex perovskite-derived structures, FeMoO4 provides a distinct structural framework that offers different surface active sites, positioning it as a specialized alternative to the more common transition metal oxides like NiO in oxygen-evolution research.
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.
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