LiMn3O6
LiMn3O6 is a semiconducting layered lithium manganese oxide that serves as a promising candidate for research in battery cathode technologies.
About LiMn3O6
LiMn3O6 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic nature. As a material that sits near the thermodynamic hull, it is considered a viable candidate for experimental synthesis and further exploration in electrochemical systems.
This compound plays a significant role in the ongoing search for high-performance cathode materials. Its structural arrangement, typical of the layered oxide family, suggests potential utility in ion-intercalation applications where structural stability and electronic conductivity are critical factors for device performance.
Key Properties
Cross-validated computational properties for LiMn3O6, 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 LiMn3O6. 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 LiMn3O6, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 0.59 | 0.0182 | -7.888 | 4.03 |
| P1 (No. 1) | triclinic | 0.31 | 0.0199 | -7.886 | 4.04 |
| Cm (No. 8) | monoclinic | 0.33 | 0.0294 | -7.877 | 4.35 |
| C2/m (No. 12) | monoclinic | 0.96 | 0.0361 | -7.870 | 3.91 |
| P1 (No. 1) | triclinic | 0.54 | 0.0518 | -7.854 | 3.94 |
| Cc (No. 9) | monoclinic | 0.91 | 0.0537 | -7.852 | 3.88 |
| Cc (No. 9) | monoclinic | 0.00 | 0.0693 | -1.902 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0765 | -1.895 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0791 | -7.827 | 4.53 |
| C2 (No. 5) | monoclinic | 0.00 | 0.1137 | -7.792 | 4.11 |
| P1 (No. 1) | triclinic | 0.00 | 0.9390 | -6.967 | 4.04 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.33 |
Applications
Where LiMn3O6 is used.
Frequently Asked Questions
Common questions about LiMn3O6, answered from cross-validated data.
What is LiMn3O6?
LiMn3O6 is a semiconducting layered lithium manganese oxide that serves as a promising candidate for research in battery cathode technologies.
What is LiMn3O6 used for?
What is the band gap of LiMn3O6?
Is LiMn3O6 a metal, semiconductor, or insulator?
Is LiMn3O6 thermodynamically stable?
What is the crystal structure of LiMn3O6?
What is the density of LiMn3O6?
How many polymorphs of LiMn3O6 are known?
What elements does LiMn3O6 contain?
Where does the data for LiMn3O6 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, LiMn3O6 occupies a distinct niche compared to well-established benchmarks like LiCoO2 or LiNiO2. While LiMn2O4 is widely recognized for its spinel structure and power density, LiMn3O6 offers a different stoichiometric balance that provides researchers with a unique structural template for modulating electrochemical properties compared to the more common Li2MnO3 or LiMnO2 phases.
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.
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