LiMnNiO4
LiMnNiO4 is a stable, semiconducting layered oxide material primarily investigated for its potential role in high-capacity lithium-ion battery cathode technologies.
About LiMnNiO4
LiMnNiO4 belongs to the class of layered lithium transition-metal oxides, a group of materials central to the development of high-performance electrochemical energy storage. As a semiconducting compound, it exhibits electronic properties that are highly relevant to charge transport and ion mobility within battery architectures.
This material is recognized for being thermodynamically stable, occupying a position on the convex hull that suggests robust structural integrity. Its existence across multiple databases highlights its importance as a subject of investigation for those seeking to optimize cathode performance and structural longevity in next-generation power sources.
Key Properties
Cross-validated computational properties for LiMnNiO4, 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 LiMnNiO4. 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 LiMnNiO4, 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. |
|---|---|---|---|---|---|
| Imma (No. 74) | orthorhombic | 0.19 | 0.0000 | -6.941 | 4.38 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1065 | -1.578 | — |
| Imma (No. 74) | orthorhombic | 0.00 | 0.1245 | -1.560 | — |
| Imma (No. 74) | orthorhombic | — | — | — | 4.56 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.38 |
| Imma (No. 74) | orthorhombic | — | — | — | 4.75 |
Applications
Where LiMnNiO4 is used.
Frequently Asked Questions
Common questions about LiMnNiO4, answered from cross-validated data.
What is LiMnNiO4?
LiMnNiO4 is a stable, semiconducting layered oxide material primarily investigated for its potential role in high-capacity lithium-ion battery cathode technologies.
What is LiMnNiO4 used for?
What is the band gap of LiMnNiO4?
Is LiMnNiO4 a metal, semiconductor, or insulator?
Is LiMnNiO4 thermodynamically stable?
What is the crystal structure of LiMnNiO4?
What is the density of LiMnNiO4?
How many polymorphs of LiMnNiO4 are known?
What elements does LiMnNiO4 contain?
Where does the data for LiMnNiO4 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse family of layered lithium transition-metal oxides, LiMnNiO4 serves as a complex counterpart to simpler binary or ternary systems like LiNiO2 or LiCoO2. While LiCoO2 is a foundational benchmark in the industry, LiMnNiO4 leverages the synergistic effects of incorporating both manganese and nickel to potentially balance the stability and capacity trade-offs often seen in its sibling compounds.
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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