Li2Mn3CuO8
This complex oxide is a lithium-based material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced energy storage systems due to its structural characteristics.
Overview
Key Properties
Cross-validated computational properties for Li2Mn3CuO8, 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.
0.13 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.
0.013 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
16
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Mn3CuO8, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.13 | 0.0132 | -7.217 | 4.24 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0204 | -7.209 | 4.21 |
| P212121 (No. 19) | orthorhombic | 0.00 | 0.0330 | -7.197 | 4.33 |
| R3m (No. 160) | trigonal | 0.00 | 0.0413 | -7.189 | 4.28 |
| Cc (No. 9) | monoclinic | 0.11 | 0.0535 | -7.176 | 4.34 |
| R3m (No. 160) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 4.28 |
| Cc (No. 9) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 4.75 |
| R3m (No. 160) | Trigonal | — | — | — | 4.51 |
| R-3m (No. 166) | Trigonal | — | — | — | 4.65 |
| Cc (No. 9) | Monoclinic | — | — | — | 4.34 |
Uses
Applications
Where Li2Mn3CuO8 is used.
Lithium-ion battery researchElectrochemical energy storage development
Reference
Frequently Asked Questions
Common questions about Li2Mn3CuO8, answered from cross-validated data.
What is Li2Mn3CuO8?
This complex oxide is a lithium-based material primarily investigated for its electrochemical properties. It is studied as a potential cathode material for advanced energy storage systems due to its structural characteristics.
More questions
What is Li2Mn3CuO8 used for?
Li2Mn3CuO8 is used in lithium-ion battery research and electrochemical energy storage development.
What is the band gap of Li2Mn3CuO8?
Li2Mn3CuO8 has a DFT-computed band gap of 0.13 eV across 16 reported structures.
Is Li2Mn3CuO8 a metal, semiconductor, or insulator?
With a band gap up to 0.13 eV it is a semiconductor.
Is Li2Mn3CuO8 thermodynamically stable?
Li2Mn3CuO8 has a lowest energy above hull of 0.013 eV/atom (near hull (likely stable)).
What is the crystal structure of Li2Mn3CuO8?
The lowest-energy reported polymorph of Li2Mn3CuO8 is triclinic symmetry, space group P1 (No. 1).
What is the density of Li2Mn3CuO8?
The computed density of the ground-state structure of Li2Mn3CuO8 is 4.24 g/cm³.
How many polymorphs of Li2Mn3CuO8 are known?
16 structures of Li2Mn3CuO8 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Li2Mn3CuO8 contain?
Li2Mn3CuO8 contains Cu, Li, Mn, and O (4 elements).
Where does the data for Li2Mn3CuO8 come from?
Li2Mn3CuO8 data is cross-referenced from materials_project, jarvis, mpaloe.
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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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