CoLi5Mn2O8
CoLi5Mn2O8 has a DFT band gap of 0.06–1.58 eV across 53 reported structures in 10 space groups; its lowest-energy polymorph is monoclinic (P2 (No. 3)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CoLi5Mn2O8, 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.
0.06–1.58 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.
0.039 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
53
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CoLi5Mn2O8, 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. |
|---|---|---|---|---|---|
| P2 (No. 3) | monoclinic | 1.36 | 0.0389 | -6.694 | 3.90 |
| C2 (No. 5) | monoclinic | 1.26 | 0.0396 | -6.693 | 3.89 |
| P1 (No. 1) | triclinic | 1.58 | 0.0406 | -6.693 | 3.93 |
| P1 (No. 1) | triclinic | 0.00 | 0.0422 | -6.691 | 3.92 |
| P1 (No. 1) | triclinic | 1.47 | 0.0447 | -6.688 | 3.94 |
| P-1 (No. 2) | triclinic | 0.91 | 0.0453 | -6.688 | 3.97 |
| C2/m (No. 12) | monoclinic | 1.14 | 0.0468 | -6.686 | 3.94 |
| C2/m (No. 12) | monoclinic | 1.22 | 0.0469 | -6.686 | 3.94 |
| C2/m (No. 12) | monoclinic | 1.04 | 0.0482 | -6.685 | 3.94 |
| P2/m (No. 10) | monoclinic | 1.39 | 0.0485 | -6.685 | 3.93 |
| P2/m (No. 10) | monoclinic | 0.06 | 0.0507 | -6.682 | 3.99 |
| P-1 (No. 2) | triclinic | 1.00 | 0.0507 | -6.682 | 3.94 |
Reference
Frequently Asked Questions
Common questions about CoLi5Mn2O8, answered from cross-validated data.
What is the band gap of CoLi5Mn2O8?
CoLi5Mn2O8 has a DFT-computed band gap of 0.06–1.58 eV across 53 reported structures.
More questions
Is CoLi5Mn2O8 a metal, semiconductor, or insulator?
With a band gap up to 1.58 eV it is a semiconductor.
Is CoLi5Mn2O8 thermodynamically stable?
CoLi5Mn2O8 has a lowest energy above hull of 0.039 eV/atom (metastable).
What is the crystal structure of CoLi5Mn2O8?
The lowest-energy reported polymorph of CoLi5Mn2O8 is monoclinic symmetry, space group P2 (No. 3).
What is the density of CoLi5Mn2O8?
The computed density of the ground-state structure of CoLi5Mn2O8 is 3.90 g/cm³.
How many polymorphs of CoLi5Mn2O8 are known?
53 structures of CoLi5Mn2O8 are reported across 3 databases, spanning 10 distinct space groups.
What elements does CoLi5Mn2O8 contain?
CoLi5Mn2O8 contains Co, Li, Mn, and O (4 elements).
Where does the data for CoLi5Mn2O8 come from?
CoLi5Mn2O8 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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