Li2Mn2CrO6
This complex oxide is a lithium-based material primarily investigated for its potential as an electrode component in energy storage systems. It is designed to facilitate the reversible movement of ions during electrochemical cycling.
Overview
Key Properties
Cross-validated computational properties for Li2Mn2CrO6, 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.
1.03–1.25 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.
0.178 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Mn2CrO6, 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. |
|---|---|---|---|---|---|
| Aea2 (No. 41) | orthorhombic | 1.25 | 0.1778 | -7.713 | 3.83 |
| C2221 (No. 20) | orthorhombic | 1.03 | 0.1801 | -7.711 | 3.82 |
| Cmce (No. 64) | orthorhombic | 0.00 | 0.1985 | -7.692 | 3.85 |
| Cmce (No. 64) | — | — | — | — | — |
| Aea2 (No. 41) | Orthorhombic | — | — | — | 3.83 |
| Aea2 (No. 41) | Orthorhombic | — | — | — | 4.21 |
| Aea2 (No. 41) | Orthorhombic | — | — | — | 4.02 |
| Cmce (No. 64) | — | — | — | — | — |
Uses
Applications
Where Li2Mn2CrO6 is used.
Lithium-ion battery researchCathode material developmentElectrochemical energy storage studies
Reference
Frequently Asked Questions
Common questions about Li2Mn2CrO6, answered from cross-validated data.
What is Li2Mn2CrO6?
This complex oxide is a lithium-based material primarily investigated for its potential as an electrode component in energy storage systems. It is designed to facilitate the reversible movement of ions during electrochemical cycling.
What is Li2Mn2CrO6 used for?
Li2Mn2CrO6 is used in lithium-ion battery research, cathode material development, and electrochemical energy storage studies.
What is the band gap of Li2Mn2CrO6?
Li2Mn2CrO6 has a DFT-computed band gap of 1.03–1.25 eV across 8 reported structures.
Is Li2Mn2CrO6 a metal, semiconductor, or insulator?
With a band gap up to 1.25 eV it is a semiconductor.
Is Li2Mn2CrO6 thermodynamically stable?
Li2Mn2CrO6 has a lowest energy above hull of 0.178 eV/atom (above hull).
What is the crystal structure of Li2Mn2CrO6?
The lowest-energy reported polymorph of Li2Mn2CrO6 is orthorhombic symmetry, space group Aea2 (No. 41).
What is the density of Li2Mn2CrO6?
The computed density of the ground-state structure of Li2Mn2CrO6 is 3.83 g/cm³.
How many polymorphs of Li2Mn2CrO6 are known?
8 structures of Li2Mn2CrO6 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Li2Mn2CrO6 contain?
Li2Mn2CrO6 contains Cr, Li, Mn, and O (4 elements).
Where does the data for Li2Mn2CrO6 come from?
Li2Mn2CrO6 data is cross-referenced from materials_project, jarvis, mpaloe.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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