Li7Mn4CoO12
Li7Mn4CoO12 has a DFT band gap of 0.02–1.46 eV across 227 reported structures in 8 space groups; its lowest-energy polymorph is monoclinic (C2/m (No. 12)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li7Mn4CoO12, 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.
0.02–1.46 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.
0.018 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.
227
3 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li7Mn4CoO12, 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/m (No. 12) | monoclinic | 0.77 | 0.0179 | -6.938 | 4.00 |
| P1 (No. 1) | triclinic | 1.01 | 0.0195 | -6.937 | 3.99 |
| P-1 (No. 2) | triclinic | 0.00 | 0.0200 | -6.936 | 3.98 |
| C2 (No. 5) | monoclinic | 0.82 | 0.0208 | -6.935 | 4.01 |
| P1 (No. 1) | triclinic | 0.79 | 0.0221 | -6.934 | 4.03 |
| P-1 (No. 2) | triclinic | 0.48 | 0.0224 | -6.934 | 3.98 |
| P1 (No. 1) | triclinic | 0.79 | 0.0239 | -6.932 | 4.00 |
| P2 (No. 3) | monoclinic | 0.69 | 0.0240 | -6.932 | 4.01 |
| P-1 (No. 2) | triclinic | 0.88 | 0.0249 | -6.931 | 3.98 |
| C2/m (No. 12) | monoclinic | 0.78 | 0.0274 | -6.929 | 4.00 |
| C2 (No. 5) | monoclinic | 0.64 | 0.0276 | -6.928 | 4.01 |
| C2/m (No. 12) | monoclinic | 0.76 | 0.0277 | -6.928 | 4.02 |
Reference
Frequently Asked Questions
Common questions about Li7Mn4CoO12, answered from cross-validated data.
What is the band gap of Li7Mn4CoO12?
Li7Mn4CoO12 has a DFT-computed band gap of 0.02–1.46 eV across 227 reported structures.
More questions
Is Li7Mn4CoO12 a metal, semiconductor, or insulator?
With a band gap up to 1.46 eV it is a semiconductor.
Is Li7Mn4CoO12 thermodynamically stable?
Li7Mn4CoO12 has a lowest energy above hull of 0.018 eV/atom (near hull (likely stable)).
What is the crystal structure of Li7Mn4CoO12?
The lowest-energy reported polymorph of Li7Mn4CoO12 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of Li7Mn4CoO12?
The computed density of the ground-state structure of Li7Mn4CoO12 is 4.00 g/cm³.
How many polymorphs of Li7Mn4CoO12 are known?
227 structures of Li7Mn4CoO12 are reported across 3 databases, spanning 8 distinct space groups.
What elements does Li7Mn4CoO12 contain?
Li7Mn4CoO12 contains Co, Li, Mn, and O (4 elements).
Where does the data for Li7Mn4CoO12 come from?
Li7Mn4CoO12 data is cross-referenced from materials_project.
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).
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