Li2MgMn3O8
Li2MgMn3O8 is a stable, semiconducting lithium transition-metal oxide used in materials research for battery technology.
About Li2MgMn3O8
Li2MgMn3O8 belongs to the class of layered lithium transition-metal oxides, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the lithium-manganese-oxygen system.
This compound is of significant interest in materials science due to its structural integrity and potential for electrochemical applications. Its stable framework makes it a compelling candidate for investigation in the development of next-generation battery electrode materials.
Key Properties
Cross-validated computational properties for Li2MgMn3O8, 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 Li2MgMn3O8. 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 Li2MgMn3O8, 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. |
|---|---|---|---|---|---|
| — | — | 1.99 | 0.0000 | -2.150 | — |
| P4332 (No. 212) | cubic | 1.32 | 0.0000 | -7.396 | 3.80 |
| P4332 (No. 212) | cubic | 1.20 | 0.0000 | -2.199 | — |
| R-3m (No. 166) | trigonal | 0.73 | 0.0049 | -2.194 | — |
| R-3m (No. 166) | trigonal | 1.39 | 0.0193 | -7.377 | 3.79 |
| R-3m (No. 166) | trigonal | — | — | — | 4.16 |
| R-3m (No. 166) | trigonal | — | — | — | 3.79 |
| R-3m (No. 166) | trigonal | — | — | — | 3.97 |
| P4332 (No. 212) | cubic | — | — | — | 4.01 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Li2MgMn3O8.
Applications
Where Li2MgMn3O8 is used.
Frequently Asked Questions
Common questions about Li2MgMn3O8, answered from cross-validated data.
What is Li2MgMn3O8?
Li2MgMn3O8 is a stable, semiconducting lithium transition-metal oxide used in materials research for battery technology.
What is Li2MgMn3O8 used for?
What is the band gap of Li2MgMn3O8?
Is Li2MgMn3O8 a metal, semiconductor, or insulator?
Is Li2MgMn3O8 thermodynamically stable?
What is the crystal structure of Li2MgMn3O8?
What is the density of Li2MgMn3O8?
How many polymorphs of Li2MgMn3O8 are known?
How is Li2MgMn3O8 synthesized?
What elements does Li2MgMn3O8 contain?
Where does the data for Li2MgMn3O8 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, Li2MgMn3O8 occupies a distinct niche compared to well-known cathode materials like LiCoO2 or LiMn2O4. While many siblings in this class are primarily optimized for high-capacity cycling, the inclusion of magnesium in the lattice differentiates its structural stability profile from related manganese-rich compounds such as Li5Mn3O8 and Li3Mn4O8.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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