Li5Mn3O8
Li5Mn3O8 is a semiconducting lithium-manganese oxide that serves as a potential candidate for advanced energy storage materials.
About Li5Mn3O8
Li5Mn3O8 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic nature. As a near-hull material, it is considered a viable candidate for experimental synthesis and further investigation within battery research.
This compound represents a complex arrangement of lithium, manganese, and oxygen atoms. Its structural properties make it a subject of interest for those studying the behavior of transition metals in lithium-rich environments, particularly for energy storage applications.
Key Properties
Cross-validated computational properties for Li5Mn3O8, 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 Li5Mn3O8. 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 Li5Mn3O8, 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 | -2.164 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0017 | -2.162 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0038 | -2.160 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0091 | -2.155 | — |
| P1 (No. 1) | triclinic | 1.18 | 0.0250 | -6.938 | 3.80 |
| P-1 (No. 2) | triclinic | 0.71 | 0.0251 | -6.938 | 3.81 |
| P-1 (No. 2) | triclinic | 0.80 | 0.0257 | -6.938 | 3.80 |
| C2/m (No. 12) | monoclinic | 0.84 | 0.0261 | -6.937 | 3.81 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0293 | -2.135 | — |
| P-1 (No. 2) | triclinic | 0.79 | 0.0303 | -6.933 | 3.82 |
| P-1 (No. 2) | triclinic | 0.01 | 0.0317 | -6.932 | 3.81 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0342 | -2.130 | — |
Applications
Where Li5Mn3O8 is used.
Frequently Asked Questions
Common questions about Li5Mn3O8, answered from cross-validated data.
What is Li5Mn3O8?
Li5Mn3O8 is a semiconducting lithium-manganese oxide that serves as a potential candidate for advanced energy storage materials.
What is Li5Mn3O8 used for?
What is the band gap of Li5Mn3O8?
Is Li5Mn3O8 a metal, semiconductor, or insulator?
Is Li5Mn3O8 thermodynamically stable?
What is the crystal structure of Li5Mn3O8?
How many polymorphs of Li5Mn3O8 are known?
What elements does Li5Mn3O8 contain?
Where does the data for Li5Mn3O8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of lithium transition-metal oxides, Li5Mn3O8 occupies a unique structural niche compared to well-known cathode materials like LiCoO2 and LiNiO2. While it shares the fundamental layered architecture seen in Li2MnO3, its specific stoichiometry and near-hull stability distinguish it from more conventional spinel structures such as LiMn2O4, positioning it as a distinct subject for structural analysis.
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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