Mo2O5
Mo2O5 is a semiconducting, metastable transition metal oxide being researched for use as a high-capacity anode material in electrochemical energy storage devices.
About Mo2O5
Mo2O5 is a semiconducting conversion oxide that functions as a promising candidate for high-capacity anode materials. As a metastable phase, it offers unique structural pathways for ion storage during electrochemical cycling, distinguishing it from more conventional stable oxides. Its complex coordination environment allows for efficient charge transfer, making it a subject of significant interest for next-generation battery technologies. Researchers study this compound to better understand how metastable oxides can be stabilized and utilized to enhance energy density in power systems. Its presence across numerous reported structures highlights its versatility and the ongoing effort to map its potential in electrochemical applications.
Key Properties
Cross-validated computational properties for Mo2O5, 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 Mo2O5. 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 Mo2O5, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0084 | -2.151 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0165 | -2.112 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0170 | -2.111 | — |
| — | — | 0.00 | 0.0241 | -2.135 | — |
| Pmmn (No. 59) | orthorhombic | 0.76 | 0.0783 | -8.522 | 4.28 |
| Cmcm (No. 63) | orthorhombic | 1.51 | 0.1096 | -8.490 | 3.26 |
| Cmcm (No. 63) | orthorhombic | 0.61 | 0.1679 | -1.961 | — |
| Cmcm (No. 63) | orthorhombic | 0.61 | 0.1679 | -1.961 | — |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.2047 | -8.395 | 4.11 |
| — | — | 0.00 | 0.2428 | -1.917 | — |
| — | — | 0.51 | 0.3763 | -1.783 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.84 |
Applications
Where Mo2O5 is used.
Frequently Asked Questions
Common questions about Mo2O5, answered from cross-validated data.
What is Mo2O5?
Mo2O5 is a semiconducting, metastable transition metal oxide being researched for use as a high-capacity anode material in electrochemical energy storage devices.
What is Mo2O5 used for?
What is the band gap of Mo2O5?
Is Mo2O5 a metal, semiconductor, or insulator?
Is Mo2O5 thermodynamically stable?
What is the crystal structure of Mo2O5?
What is the density of Mo2O5?
How many polymorphs of Mo2O5 are known?
What elements does Mo2O5 contain?
Where does the data for Mo2O5 come from?
How It Compares
Within the conversion oxide anodes class.
Within the class of conversion oxide anodes, Mo2O5 occupies a niche position compared to more widely characterized materials like Fe2O3 or SnO2. While many conversion oxides are known for their high theoretical capacities, Mo2O5 is distinguished by its metastable nature, which provides a different kinetic profile for lithium-ion insertion compared to the more thermodynamically stable oxides such as CoO or MnO2.
Related Compounds
Other Conversion Oxide Anodes 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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