Mo3O8
Mo3O8 is a semiconducting molybdenum oxide studied for its potential as a conversion-type anode material in electrochemical energy storage devices.
About Mo3O8
Mo3O8 is a semiconducting molybdenum oxide that functions as a conversion anode material. Its complex structural chemistry is highlighted by a diverse range of reported configurations, reflecting the intricate bonding environment of molybdenum and oxygen within this stoichiometry.
As a conversion-based material, it is investigated for its ability to facilitate electrochemical reactions through structural transformation. While it sits above the thermodynamic hull, its unique electronic properties make it a subject of interest for researchers exploring high-capacity alternatives in battery technology.
Key Properties
Cross-validated computational properties for Mo3O8, aggregated across 2 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 Mo3O8. 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 Mo3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.26 | 0.2449 | -1.876 | — |
| C2/m (No. 12) | monoclinic | 0.26 | 0.2450 | -1.876 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.2503 | -1.871 | — |
| C2/m (No. 12) | monoclinic | 1.23 | 0.2540 | -8.255 | 4.23 |
| C2/m (No. 12) | monoclinic | 1.15 | 0.2585 | -8.250 | 4.18 |
| C2/m (No. 12) | monoclinic | 0.75 | 0.2832 | -8.225 | 4.30 |
| R-3m (No. 166) | trigonal | 0.00 | 0.3245 | -8.184 | 4.33 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.3254 | -8.183 | 4.27 |
| R-3m (No. 166) | trigonal | 0.00 | 0.3432 | -1.778 | — |
| P63mc (No. 186) | hexagonal | 0.00 | 0.3442 | -1.777 | — |
| P63mc (No. 186) | hexagonal | 0.00 | 0.3444 | -1.777 | — |
Applications
Where Mo3O8 is used.
Frequently Asked Questions
Common questions about Mo3O8, answered from cross-validated data.
What is Mo3O8?
Mo3O8 is a semiconducting molybdenum oxide studied for its potential as a conversion-type anode material in electrochemical energy storage devices.
What is Mo3O8 used for?
What is the band gap of Mo3O8?
Is Mo3O8 a metal, semiconductor, or insulator?
Is Mo3O8 thermodynamically stable?
What is the crystal structure of Mo3O8?
How many polymorphs of Mo3O8 are known?
What elements does Mo3O8 contain?
Where does the data for Mo3O8 come from?
How It Compares
Within the conversion oxide anodes class.
Within the class of conversion oxide anodes, Mo3O8 occupies a distinct niche compared to more conventional materials like Fe2O3 or SnO2. While many of its siblings are widely utilized for their established cycling stability, Mo3O8 represents a more specialized, structurally diverse candidate that challenges traditional performance metrics through its distinct electronic character.
Related Compounds
Other Conversion Oxide Anodes in the database.
Data sources & attribution
- 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)
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