MoO4
MoO4 is a semiconducting molybdenum oxide investigated as a high-capacity conversion anode material for next-generation energy storage systems.
About MoO4
MoO4 is a semiconducting oxide that functions within the class of conversion anode materials. Its structural diversity is highlighted by a significant number of reported configurations, reflecting its complex coordination environment within the molybdenum-oxygen system. Despite its potential utility, it is characterized as being thermodynamically unstable relative to the ground state hull, which presents unique challenges for long-term phase retention in electrochemical applications. This instability is a critical factor for researchers aiming to harness its conversion-based charge storage mechanisms. The material remains a subject of intense investigation for its ability to facilitate high-capacity redox reactions, though its practical deployment is often limited by the structural transformations inherent to its conversion chemistry.
Key Properties
Cross-validated computational properties for MoO4, 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 MoO4. 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 MoO4, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.50 | 0.4694 | -7.198 | 3.13 |
| — | — | 0.00 | 0.4771 | -1.253 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.5064 | -7.161 | 3.52 |
| — | — | 0.58 | 0.5703 | -1.160 | — |
| C2/m (No. 12) | monoclinic | 0.91 | 0.6072 | -7.060 | 3.77 |
| P-1 (No. 2) | triclinic | 0.00 | 1.7144 | -5.953 | 3.13 |
| P-1 (No. 2) | triclinic | — | — | — | 3.26 |
| P1 (No. 1) | triclinic | — | — | — | 4.00 |
| P-1 (No. 2) | triclinic | — | — | — | 5.24 |
| P-1 (No. 2) | triclinic | — | — | — | 6.53 |
| Pm (No. 6) | monoclinic | — | — | — | 4.33 |
| P1 (No. 1) | triclinic | — | — | — | 3.80 |
Applications
Where MoO4 is used.
Frequently Asked Questions
Common questions about MoO4, answered from cross-validated data.
What is MoO4?
MoO4 is a semiconducting molybdenum oxide investigated as a high-capacity conversion anode material for next-generation energy storage systems.
What is MoO4 used for?
What is the band gap of MoO4?
Is MoO4 a metal, semiconductor, or insulator?
Is MoO4 thermodynamically stable?
What is the crystal structure of MoO4?
What is the density of MoO4?
How many polymorphs of MoO4 are known?
What elements does MoO4 contain?
Where does the data for MoO4 come from?
How It Compares
Within the conversion oxide anodes class.
Within the broader class of conversion oxide anodes, MoO4 occupies a distinct position compared to more robust and widely utilized members like Fe2O3 or SnO2. While oxides such as Co3O4 and MnO2 are frequently studied for their reliable conversion pathways, MoO4 stands out due to its relative thermodynamic instability, which necessitates careful structural engineering to mitigate degradation during cycling compared to the more stable iron or copper-based oxides.
Related Compounds
Other Conversion Oxide Anodes 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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