ZnMoO4
Zinc molybdate · Zinc molybdenum oxide
ZnMoO4 is a stable, wide-gap ternary oxide used primarily in catalytic research and material science applications.
About Zinc molybdate
ZnMoO4 is a thermodynamically stable oxide that sits firmly on the convex hull, indicating high structural integrity. As a wide-gap insulating material, it plays a critical role in the development of specialized catalytic systems where electronic control and chemical durability are paramount.
The compound is characterized by its structural versatility, with multiple reported phases across various databases. Its unique combination of zinc and molybdenum centers makes it an essential subject for researchers investigating the intersection of spinel-related oxide chemistry and high-performance material design.
Key Properties
Cross-validated computational properties for Zinc molybdate, 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 ZnMoO4. 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 ZnMoO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.40 | 0.0000 | -2.058 | — |
| P2/c (No. 13) | monoclinic | 2.32 | 0.0000 | -1.996 | — |
| P2/c (No. 13) | monoclinic | 2.32 | 0.0000 | -1.996 | — |
| P2/c (No. 13) | monoclinic | 2.30 | 0.0000 | -7.236 | 5.72 |
| P-1 (No. 2) | triclinic | 3.55 | 0.0002 | -7.236 | 4.35 |
| — | — | 2.26 | 0.0436 | -2.014 | — |
| — | — | 2.51 | 0.0916 | -1.967 | — |
| — | — | 1.75 | 0.1237 | -1.934 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.37 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.67 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.43 |
| P2/c (No. 13) | monoclinic | — | — | — | 5.63 |
Synthesis Routes
Literature-extracted synthesis procedures targeting ZnMoO4.
Applications
Where Zinc molybdate is used.
Frequently Asked Questions
Common questions about Zinc molybdate, answered from cross-validated data.
What is ZnMoO4?
ZnMoO4 is a stable, wide-gap ternary oxide used primarily in catalytic research and material science applications.
What is ZnMoO4 used for?
What is the band gap of ZnMoO4?
Is ZnMoO4 a metal, semiconductor, or insulator?
Is ZnMoO4 thermodynamically stable?
What is the crystal structure of ZnMoO4?
What is the density of ZnMoO4?
How many polymorphs of ZnMoO4 are known?
How is ZnMoO4 synthesized?
What elements does ZnMoO4 contain?
Where does the data for ZnMoO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the broader family of oxide catalysts, ZnMoO4 distinguishes itself from simpler binary oxides like ZnO or NiO by its complex ternary structure. While materials such as MgAl2O4 serve as classic structural archetypes for spinels, ZnMoO4 offers a more nuanced electronic landscape, bridging the gap between basic insulators and the more complex, transition-metal-rich perovskite catalysts like LaMnO3 or LaNiO3.
Related Compounds
Other Spinel Oxide 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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