Mo2O3
Mo2O3 is a semiconducting molybdenum oxide being studied as a potential conversion anode material for advanced battery technologies.
About Mo2O3
Mo2O3 is a semiconducting transition metal oxide that belongs to the class of conversion oxide anodes. These materials are investigated for their ability to store energy through chemical transformation processes, offering a distinct alternative to traditional intercalation-based electrode materials.
While this compound is characterized by a significant number of reported structures, its position above the thermodynamic hull suggests it is inherently unstable under standard conditions. This instability is a critical factor for researchers evaluating its viability for practical electrochemical applications.
Key Properties
Cross-validated computational properties for Mo2O3, 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 Mo2O3. 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 Mo2O3, 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 | 0.0416 | -1.898 | — |
| — | — | 0.00 | 0.0419 | -1.897 | — |
| — | — | 0.00 | 0.1664 | -1.773 | — |
| — | — | 0.69 | 0.2328 | -1.706 | — |
| Cmcm (No. 63) | orthorhombic | 0.76 | 0.3291 | -8.797 | 5.51 |
| — | — | 0.00 | 0.4635 | -1.476 | — |
| — | — | 0.00 | 0.8679 | -1.071 | — |
| — | — | 0.00 | 0.9803 | -0.959 | — |
| P1 (No. 1) | triclinic | — | — | — | 7.14 |
| Cm (No. 8) | monoclinic | — | — | — | 6.33 |
| P1 (No. 1) | triclinic | — | — | — | 5.40 |
| P1 (No. 1) | triclinic | — | — | — | 8.10 |
Applications
Where Mo2O3 is used.
Frequently Asked Questions
Common questions about Mo2O3, answered from cross-validated data.
What is Mo2O3?
Mo2O3 is a semiconducting molybdenum oxide being studied as a potential conversion anode material for advanced battery technologies.
What is Mo2O3 used for?
What is the band gap of Mo2O3?
Is Mo2O3 a metal, semiconductor, or insulator?
Is Mo2O3 thermodynamically stable?
What is the crystal structure of Mo2O3?
What is the density of Mo2O3?
How many polymorphs of Mo2O3 are known?
What elements does Mo2O3 contain?
Where does the data for Mo2O3 come from?
How It Compares
Within the conversion oxide anodes class.
Within the broader family of conversion oxide anodes such as Fe2O3, MnO2, and SnO2, Mo2O3 is distinguished by its unique electronic character and structural complexity. Unlike the more robust and widely utilized oxides in this class, Mo2O3 presents challenges in stability that necessitate careful consideration of synthesis and stabilization strategies for potential device integration.
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)
- 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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