LiMn2NiO6
This material is a complex oxide containing lithium, manganese, and nickel. It is primarily investigated as a cathode material for advanced energy storage systems due to its potential for high-voltage performance.
Overview
Key Properties
Cross-validated computational properties for LiMn2NiO6, 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.
0.71–1.35 eV
Range across DFT structures
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.
0.069 eV/atom
Best (lowest) across sources
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.
Metastable
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
5 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiMn2NiO6, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.35 | 0.0688 | -7.272 | 3.96 |
| P-1 (No. 2) | triclinic | 0.71 | 0.0810 | -7.259 | 4.25 |
| P-1 (No. 2) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.96 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.37 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.14 |
| — | — | — | — | — | 4.21 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.25 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.63 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.41 |
| — | — | — | — | — | 4.19 |
Uses
Applications
Where LiMn2NiO6 is used.
Lithium-ion battery researchEnergy storage development
Reference
Frequently Asked Questions
Common questions about LiMn2NiO6, answered from cross-validated data.
What is LiMn2NiO6?
This material is a complex oxide containing lithium, manganese, and nickel. It is primarily investigated as a cathode material for advanced energy storage systems due to its potential for high-voltage performance.
More questions
What is LiMn2NiO6 used for?
LiMn2NiO6 is used in lithium-ion battery research and energy storage development.
What is the band gap of LiMn2NiO6?
LiMn2NiO6 has a DFT-computed band gap of 0.71–1.35 eV across 14 reported structures.
Is LiMn2NiO6 a metal, semiconductor, or insulator?
With a band gap up to 1.35 eV it is a semiconductor.
Is LiMn2NiO6 thermodynamically stable?
LiMn2NiO6 has a lowest energy above hull of 0.069 eV/atom (metastable).
What is the crystal structure of LiMn2NiO6?
The lowest-energy reported polymorph of LiMn2NiO6 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of LiMn2NiO6?
The computed density of the ground-state structure of LiMn2NiO6 is 3.96 g/cm³.
How many polymorphs of LiMn2NiO6 are known?
14 structures of LiMn2NiO6 are reported across 5 databases, spanning 3 distinct space groups.
What elements does LiMn2NiO6 contain?
LiMn2NiO6 contains Li, Mn, Ni, and O (4 elements).
Where does the data for LiMn2NiO6 come from?
LiMn2NiO6 data is cross-referenced from materials_project, nomad, jarvis, mpaloe, omat24.
Explore
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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