Li3Mn4O8
Li3Mn4O8 is a metastable semiconducting lithium manganese oxide used in the study and development of advanced battery cathode materials.
About Li3Mn4O8
Li3Mn4O8 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic structure. As a metastable phase, it represents a complex arrangement of lithium, manganese, and oxygen atoms that is of significant interest for understanding phase transitions in energy storage materials.
The compound is primarily studied within the context of high-capacity cathode research. Its unique structural configuration, supported by a substantial body of reported structural data, makes it a critical subject for researchers aiming to optimize lithium-ion intercalation pathways in next-generation battery architectures.
Key Properties
Cross-validated computational properties for Li3Mn4O8, aggregated across 4 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 Li3Mn4O8. 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 Li3Mn4O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.74 | 0.0266 | -7.560 | 4.02 |
| C2/m (No. 12) | monoclinic | 0.74 | 0.0274 | -7.559 | 4.06 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0311 | -2.010 | — |
| Cm (No. 8) | monoclinic | 0.48 | 0.0374 | -7.549 | 4.05 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0439 | -1.997 | — |
| C2/m (No. 12) | monoclinic | 0.59 | 0.0519 | -7.534 | 3.93 |
| C2/c (No. 15) | monoclinic | 0.28 | 0.0564 | -7.530 | 3.96 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0569 | -7.529 | 4.06 |
| P1 (No. 1) | triclinic | 0.00 | 0.0570 | -7.529 | 4.06 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0575 | -7.529 | 4.09 |
| P-1 (No. 2) | triclinic | 0.01 | 0.0625 | -1.978 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0644 | -7.522 | 4.15 |
Applications
Where Li3Mn4O8 is used.
Frequently Asked Questions
Common questions about Li3Mn4O8, answered from cross-validated data.
What is Li3Mn4O8?
Li3Mn4O8 is a metastable semiconducting lithium manganese oxide used in the study and development of advanced battery cathode materials.
What is Li3Mn4O8 used for?
What is the band gap of Li3Mn4O8?
Is Li3Mn4O8 a metal, semiconductor, or insulator?
Is Li3Mn4O8 thermodynamically stable?
What is the crystal structure of Li3Mn4O8?
What is the density of Li3Mn4O8?
How many polymorphs of Li3Mn4O8 are known?
What elements does Li3Mn4O8 contain?
Where does the data for Li3Mn4O8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li3Mn4O8 occupies a distinct position compared to more conventional materials like LiCoO2 or LiNiO2. While those compounds are widely utilized as stable commercial cathodes, Li3Mn4O8 is noted for its metastable nature, distinguishing it from the highly stable LiAlO2 or the well-characterized spinel-structured LiMn2O4, thereby offering a different structural template for electrochemical investigation.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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