LiMn3O4
LiMn3O4 is a metastable, semiconducting lithium manganese oxide used in the study of advanced battery materials.
About LiMn3O4
LiMn3O4 is a semiconducting member of the layered lithium transition-metal oxide family. As a metastable phase, it represents a complex structural arrangement of lithium, manganese, and oxygen, attracting interest for its unique electronic properties in electrochemical systems.
This compound is primarily studied within the context of energy storage materials. Its specific stoichiometry and structural configuration make it a subject of significant interest for researchers investigating ion mobility and phase stability in next-generation battery architectures.
Key Properties
Cross-validated computational properties for LiMn3O4, 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 LiMn3O4. 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 LiMn3O4, 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. |
|---|---|---|---|---|---|
| P2/m (No. 10) | monoclinic | 0.00 | 0.0489 | -8.196 | 4.64 |
| P-1 (No. 2) | triclinic | 0.09 | 0.0499 | -8.195 | 4.65 |
| Cm (No. 8) | monoclinic | 0.67 | 0.0526 | -8.192 | 4.57 |
| C2 (No. 5) | monoclinic | 0.50 | 0.0615 | -8.183 | 4.55 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1160 | -1.672 | — |
| P-1 (No. 2) | triclinic | — | — | — | 4.96 |
| P-1 (No. 2) | triclinic | — | — | — | 4.65 |
| P-1 (No. 2) | triclinic | — | — | — | 4.85 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.76 |
| C2 (No. 5) | monoclinic | — | — | — | 4.55 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.87 |
| I41/amd (No. 141) | tetragonal | — | — | — | 4.79 |
Applications
Where LiMn3O4 is used.
Frequently Asked Questions
Common questions about LiMn3O4, answered from cross-validated data.
What is LiMn3O4?
LiMn3O4 is a metastable, semiconducting lithium manganese oxide used in the study of advanced battery materials.
What is LiMn3O4 used for?
What is the band gap of LiMn3O4?
Is LiMn3O4 a metal, semiconductor, or insulator?
Is LiMn3O4 thermodynamically stable?
What is the crystal structure of LiMn3O4?
What is the density of LiMn3O4?
How many polymorphs of LiMn3O4 are known?
What elements does LiMn3O4 contain?
Where does the data for LiMn3O4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, LiMn3O4 occupies a distinct position compared to more common, highly stable phases like LiCoO2 or the spinel-structured LiMn2O4. While LiNiO2 and LiCoO2 are widely utilized for their robust performance in commercial cells, LiMn3O4 is characterized by its metastable nature, which offers a different structural landscape for exploring manganese-based redox chemistry.
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.
- 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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