MoO5
MoO5 is a semiconducting molybdenum oxide investigated as a potential candidate for conversion-based anode applications in advanced battery systems.
About MoO5
MoO5 is a semiconducting oxide that belongs to the class of conversion anode materials. Its structural complexity is highlighted by a high number of reported configurations, reflecting significant interest in its potential electrochemical behavior within energy storage architectures. Due to its position above the thermodynamic hull, this compound is considered metastable. Its electronic properties and structural flexibility make it a subject of ongoing investigation for researchers aiming to optimize conversion-based electrode performance.
Key Properties
Cross-validated computational properties for MoO5, 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 MoO5. 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 MoO5, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 0.49 | 0.6692 | -6.545 | 3.15 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.7526 | -6.461 | 3.17 |
| P2/m (No. 10) | Monoclinic | — | — | — | 7.03 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.84 |
| P1 (No. 1) | Triclinic | — | — | — | 4.33 |
| P1 (No. 1) | Triclinic | — | — | — | 3.23 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.64 |
| C2 (No. 5) | Monoclinic | — | — | — | 5.37 |
| C2 (No. 5) | Monoclinic | — | — | — | 7.00 |
| P1 (No. 1) | Triclinic | — | — | — | 3.89 |
| P1 (No. 1) | Triclinic | — | — | — | 4.37 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 5.45 |
Applications
Where MoO5 is used.
Frequently Asked Questions
Common questions about MoO5, answered from cross-validated data.
What is MoO5?
MoO5 is a semiconducting molybdenum oxide investigated as a potential candidate for conversion-based anode applications in advanced battery systems.
What is MoO5 used for?
What is the band gap of MoO5?
Is MoO5 a metal, semiconductor, or insulator?
Is MoO5 thermodynamically stable?
What is the crystal structure of MoO5?
What is the density of MoO5?
How many polymorphs of MoO5 are known?
What elements does MoO5 contain?
Where does the data for MoO5 come from?
How It Compares
Within the conversion oxide anodes class.
Unlike more conventional and thermodynamically stable conversion anodes such as Fe2O3 or SnO2, MoO5 presents a distinct challenge due to its metastability. While siblings like Co3O4 and MnO2 are widely characterized for their reliable conversion pathways, MoO5 remains a more specialized member of the class, offering a unique structural profile that differentiates it from the simpler, more robust oxides in this group.
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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