CuMoO4
Copper molybdate · CuMoO4
Copper molybdate is a semiconducting ternary oxide catalyst known for its structural diversity and potential utility in chemical processing.
About Copper molybdate
Copper molybdate is a semiconducting oxide that sits in a unique position within the spinel-related material family. Its thermodynamic profile places it near the stability hull, suggesting it is a viable candidate for experimental synthesis and practical material development.
As a member of the broader class of oxide catalysts, this compound leverages its electronic character to facilitate specific chemical transformations. Its structural versatility, evidenced by numerous reported configurations, makes it an intriguing subject for researchers aiming to tune catalytic performance through phase control.
Key Properties
Cross-validated computational properties for Copper molybdate, aggregated across 6 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 CuMoO4. 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 CuMoO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.70 | 0.0000 | -1.778 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0153 | -1.634 | — |
| P-1 (No. 2) | triclinic | 0.44 | 0.0200 | -7.367 | 4.88 |
| — | — | 1.38 | 0.0237 | -1.754 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0248 | -7.362 | 4.38 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0268 | -7.360 | 4.16 |
| P-1 (No. 2) | triclinic | 0.37 | 0.0323 | -7.354 | 4.61 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0365 | -7.350 | 5.26 |
| — | — | 1.06 | 0.0376 | -1.740 | — |
| — | — | 0.86 | 0.0443 | -1.734 | — |
| — | — | 1.55 | 0.0530 | -1.725 | — |
| — | — | 0.00 | 0.0537 | -1.724 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CuMoO4.
Applications
Where Copper molybdate is used.
Frequently Asked Questions
Common questions about Copper molybdate, answered from cross-validated data.
What is CuMoO4?
Copper molybdate is a semiconducting ternary oxide catalyst known for its structural diversity and potential utility in chemical processing.
What is CuMoO4 used for?
What is the band gap of CuMoO4?
Is CuMoO4 a metal, semiconductor, or insulator?
Is CuMoO4 thermodynamically stable?
What is the crystal structure of CuMoO4?
How many polymorphs of CuMoO4 are known?
How is CuMoO4 synthesized?
What elements does CuMoO4 contain?
Where does the data for CuMoO4 come from?
How It Compares
Within the spinel oxide catalysts class.
While simple binary oxides like CuO and ZnO are foundational benchmarks in the spinel-related catalyst class, CuMoO4 offers a more complex ternary framework that allows for distinct surface reactivity compared to the rigid, highly stable structure of MgAl2O4 or the perovskite-like architectures of LaMnO3 and 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.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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