Li7Mn5O12
Li7Mn5O12 is a semiconducting lithium manganese oxide material primarily investigated for its potential applications in advanced electrochemical energy storage.
About Li7Mn5O12
Li7Mn5O12 belongs to the family of layered lithium transition-metal oxides, characterized by its semiconducting electronic structure. Its thermodynamic stability near the convex hull suggests it is a viable candidate for synthesis and further experimental investigation in energy storage systems.
As a lithium-rich manganese oxide, this material is significant for its potential role in high-capacity cathode development. Its structural properties are of particular interest to researchers aiming to optimize ion transport and electrochemical performance in next-generation battery architectures.
Key Properties
Cross-validated computational properties for Li7Mn5O12, 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 Li7Mn5O12. 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 Li7Mn5O12, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.00 | 0.0000 | -2.123 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0001 | -2.123 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0001 | -2.123 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0002 | -2.123 | — |
| P-1 (No. 2) | triclinic | 0.00 | 0.0003 | -2.123 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0095 | -2.113 | — |
| P-1 (No. 2) | triclinic | 0.93 | 0.0132 | -7.096 | 4.13 |
| C2/m (No. 12) | monoclinic | 0.63 | 0.0135 | -7.096 | 3.91 |
| C2 (No. 5) | monoclinic | 0.73 | 0.0216 | -7.088 | 3.96 |
| C2/m (No. 12) | monoclinic | 1.07 | 0.0223 | -7.087 | 3.85 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0226 | -2.100 | — |
| P-1 (No. 2) | triclinic | 1.29 | 0.0237 | -7.086 | 3.87 |
Applications
Where Li7Mn5O12 is used.
Frequently Asked Questions
Common questions about Li7Mn5O12, answered from cross-validated data.
What is Li7Mn5O12?
Li7Mn5O12 is a semiconducting lithium manganese oxide material primarily investigated for its potential applications in advanced electrochemical energy storage.
What is Li7Mn5O12 used for?
What is the band gap of Li7Mn5O12?
Is Li7Mn5O12 a metal, semiconductor, or insulator?
Is Li7Mn5O12 thermodynamically stable?
What is the crystal structure of Li7Mn5O12?
How many polymorphs of Li7Mn5O12 are known?
What elements does Li7Mn5O12 contain?
Where does the data for Li7Mn5O12 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse class of lithium manganese oxides, Li7Mn5O12 occupies a distinct compositional space compared to the well-known spinel LiMn2O4 or the layered LiCoO2. While many of its siblings like Li2MnO3 are extensively utilized in commercial cathodes, Li7Mn5O12 represents a more specialized phase that offers researchers a unique structural framework for studying manganese-based redox chemistry.
Related Compounds
Other Layered Lithium Transition-Metal Oxides 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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