Li5MnO4
Li5MnO4 is a metastable semiconducting oxide containing lithium and manganese that is primarily studied for its potential applications in battery technology.
About Li5MnO4
Li5MnO4 is a semiconducting member of the layered lithium transition-metal oxide family. As a metastable phase, it represents a complex arrangement of lithium, manganese, and oxygen atoms that offers unique structural insights for electrochemical energy storage research.
Its significance lies in its potential as a precursor or component in lithium-ion battery development. By investigating its metastable nature, researchers can better understand the phase stability and ion-transport mechanisms required to optimize next-generation high-capacity cathode materials.
Key Properties
Cross-validated computational properties for Li5MnO4, 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 Li5MnO4. 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 Li5MnO4, 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. |
|---|---|---|---|---|---|
| — | — | 0.82 | 0.0320 | -2.003 | — |
| — | — | 0.99 | 0.0358 | -2.000 | — |
| Aea2 (No. 41) | orthorhombic | 1.27 | 0.0414 | -5.909 | 2.53 |
| Pbca (No. 61) | orthorhombic | 0.69 | 0.0432 | -5.908 | 2.57 |
| Aea2 (No. 41) | orthorhombic | 0.80 | 0.0483 | -2.035 | — |
| Pmn21 (No. 31) | orthorhombic | 1.44 | 0.0623 | -5.888 | 2.66 |
| Pmmn (No. 59) | orthorhombic | 1.03 | 0.0650 | -5.886 | 2.52 |
| Pmmn (No. 59) | orthorhombic | 0.43 | 0.0693 | -2.014 | — |
| Pbca (No. 61) | orthorhombic | 1.37 | 0.0849 | -5.866 | 2.50 |
| Pmn21 (No. 31) | orthorhombic | 0.94 | 0.0941 | -1.989 | — |
| P42/nmc (No. 137) | tetragonal | 0.25 | 0.0985 | -5.852 | 2.65 |
| Aea2 (No. 41) | orthorhombic | — | — | — | 2.53 |
Applications
Where Li5MnO4 is used.
Frequently Asked Questions
Common questions about Li5MnO4, answered from cross-validated data.
What is Li5MnO4?
Li5MnO4 is a metastable semiconducting oxide containing lithium and manganese that is primarily studied for its potential applications in battery technology.
What is Li5MnO4 used for?
What is the band gap of Li5MnO4?
Is Li5MnO4 a metal, semiconductor, or insulator?
Is Li5MnO4 thermodynamically stable?
What is the crystal structure of Li5MnO4?
What is the density of Li5MnO4?
How many polymorphs of Li5MnO4 are known?
What elements does Li5MnO4 contain?
Where does the data for Li5MnO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse landscape of lithium-manganese oxides, Li5MnO4 occupies a distinct position compared to more common, thermodynamically stable counterparts like LiMn2O4 or LiCoO2. While LiCoO2 is widely utilized for its robust layered structure, Li5MnO4 serves as a specialized subject of study, providing a different structural perspective on lithium-rich oxide systems that differ significantly from the spinel-like behavior observed in LiMn2O4.
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.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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