MnO3
Manganese trioxide is an unstable inorganic compound of manganese and oxygen. It is primarily studied in laboratory settings as a chemical intermediate or as a subject of theoretical research regarding transition metal oxides.
Overview
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.
Metallic / not reported
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.
0.493 eV/atom
Best (lowest) across sources
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.
Above hull
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
130
5 databases, 20 space groups
Validation
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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 |
Uses
Applications
Where MnO3 is used.
Chemical researchLaboratory synthesis studies
Reference
Frequently Asked Questions
Common questions about MnO3, answered from cross-validated data.
What is MnO3?
Manganese trioxide is an unstable inorganic compound of manganese and oxygen. It is primarily studied in laboratory settings as a chemical intermediate or as a subject of theoretical research regarding transition metal oxides.
More questions
What is MnO3 used for?
MnO3 is used in chemical research and laboratory synthesis studies.
What is the band gap of MnO3?
MnO3 is computed to be metallic (no band gap) in the reported DFT structures.
Is MnO3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is MnO3 thermodynamically stable?
MnO3 has a lowest energy above hull of 0.493 eV/atom (above hull).
What is the crystal structure of MnO3?
The lowest-energy reported polymorph of MnO3 is orthorhombic symmetry, space group Imma (No. 74).
What is the density of MnO3?
The computed density of the ground-state structure of MnO3 is 3.67 g/cm³.
How many polymorphs of MnO3 are known?
130 structures of MnO3 are reported across 5 databases, spanning 20 distinct space groups.
What elements does MnO3 contain?
MnO3 contains Mn and O (2 elements).
Where does the data for MnO3 come from?
MnO3 data is cross-referenced from materials_project, mpaloe, cod, nomad.
Explore
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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