MoO2
Molybdenum dioxide · Molybdenum(IV) oxide
Molybdenum dioxide is a stable, semiconducting transition metal oxide frequently studied for its potential as an anode material in advanced electrochemical energy storage devices.
About Molybdenum dioxide
Molybdenum dioxide is a thermodynamically stable oxide that functions as a semiconducting material. Its robust structural integrity and electronic properties make it a subject of significant interest in the development of high-performance conversion-based anode systems for next-generation batteries.
As a member of the conversion oxide class, this compound is highly valued for its ability to facilitate complex redox reactions during electrochemical cycling. Its presence on the convex hull underscores its inherent stability, providing a reliable foundation for researchers investigating efficient charge storage mechanisms.
Key Properties
Cross-validated computational properties for Molybdenum dioxide, aggregated across 5 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 MoO2. 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 MoO2, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0000 | -8.935 | 6.20 |
| Pnnm (No. 58) | orthorhombic | 0.00 | 0.0015 | -8.934 | 5.80 |
| Pnma (No. 62) | orthorhombic | 1.32 | 0.0800 | -8.855 | 5.09 |
| I4/m (No. 87) | tetragonal | 1.06 | 0.0825 | -8.853 | 4.61 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.1940 | -8.741 | 6.46 |
| C2/m (No. 12) | monoclinic | 0.98 | 0.2099 | -8.725 | 5.11 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2108 | -8.725 | 4.44 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.2290 | -8.706 | 4.64 |
| Fddd (No. 70) | orthorhombic | 1.43 | 0.2295 | -8.706 | 4.64 |
| Fd-3m (No. 227) | cubic | 1.26 | 0.2421 | -8.693 | 4.51 |
| R-3m (No. 166) | trigonal | 0.91 | 0.2509 | -8.685 | 5.05 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2516 | -8.684 | 5.05 |
Applications
Where Molybdenum dioxide is used.
Frequently Asked Questions
Common questions about Molybdenum dioxide, answered from cross-validated data.
What is MoO2?
Molybdenum dioxide is a stable, semiconducting transition metal oxide frequently studied for its potential as an anode material in advanced electrochemical energy storage devices.
What is MoO2 used for?
What is the band gap of MoO2?
Is MoO2 a metal, semiconductor, or insulator?
Is MoO2 thermodynamically stable?
What is the crystal structure of MoO2?
What is the density of MoO2?
How many polymorphs of MoO2 are known?
What elements does MoO2 contain?
Where does the data for MoO2 come from?
How It Compares
Within the conversion oxide anodes class.
Within the diverse family of conversion oxide anodes, MoO2 distinguishes itself through its specific electronic character compared to more common transition metal oxides like Fe2O3 or MnO2. While many siblings in this class rely on simple conversion pathways, MoO2 offers a unique balance of structural stability and conductivity that differentiates it from the more insulating oxides like SnO2, positioning it as a specialized candidate for high-rate electrochemical applications.
Related Compounds
Other Conversion Oxide Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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