MnO3
MnO3 is a metallic transition metal oxide that serves as a complex, metastable subject of study within the field of conversion-based anode materials.
About MnO3
MnO3 is a metallic conversion oxide that represents a unique structural challenge within the manganese-oxygen system. Due to its position above the thermodynamic hull, it is considered a metastable phase that requires specific synthesis conditions to be realized in a laboratory setting.
Despite its inherent instability, the compound is of significant interest to researchers studying conversion-based energy storage. Its metallic electronic character distinguishes it from many other insulating metal oxides, making it a subject of intense structural investigation across multiple materials databases.
Key Properties
Cross-validated computational properties for MnO3, 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 MnO3. 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 MnO3, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.00 | 0.4927 | -6.876 | 3.67 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.58 |
| No. 0 | unknown | — | — | — | 1.59 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P6322 (No. 182) | Hexagonal | — | — | — | 4.36 |
| P6322 (No. 182) | Hexagonal | — | — | — | 5.69 |
| P6322 (No. 182) | Hexagonal | — | — | — | 4.98 |
| P-1 (No. 2) | Triclinic | — | — | — | 1.72 |
| P1 (No. 1) | Triclinic | — | — | — | 2.73 |
| P1 (No. 1) | Triclinic | — | — | — | 2.63 |
| P21/m (No. 11) | Monoclinic | — | — | — | 5.72 |
| No. 0 | unknown | — | — | — | 1.59 |
Applications
Where MnO3 is used.
Frequently Asked Questions
Common questions about MnO3, answered from cross-validated data.
What is MnO3?
MnO3 is a metallic transition metal oxide that serves as a complex, metastable subject of study within the field of conversion-based anode materials.
What is MnO3 used for?
What is the band gap of MnO3?
Is MnO3 a metal, semiconductor, or insulator?
Is MnO3 thermodynamically stable?
What is the crystal structure of MnO3?
What is the density of MnO3?
How many polymorphs of MnO3 are known?
What elements does MnO3 contain?
Where does the data for MnO3 come from?
How It Compares
Within the conversion oxide anodes class.
Unlike the more stable and widely utilized oxides in its class such as Fe2O3 or MnO2, MnO3 is characterized by its relative thermodynamic instability. While siblings like Co3O4 and SnO2 are frequently employed for their robust conversion mechanisms, MnO3 serves primarily as a complex case study in phase formation and structural diversity within the transition metal oxide family.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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