CoLi3Mn2O6
CoLi3Mn2O6 has a DFT band gap of 0.11–0.96 eV across 22 reported structures in 5 space groups; its lowest-energy polymorph is monoclinic (C2 (No. 5)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CoLi3Mn2O6, 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.
0.11–0.96 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.
0.021 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.
22
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CoLi3Mn2O6, 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 (No. 5) | monoclinic | 0.91 | 0.0206 | -7.074 | 4.25 |
| C2/m (No. 12) | monoclinic | 0.81 | 0.0224 | -7.072 | 4.21 |
| C2/c (No. 15) | monoclinic | 0.81 | 0.0258 | -7.069 | 4.23 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0381 | -7.057 | 4.25 |
| C2/m (No. 12) | monoclinic | 0.39 | 0.0428 | -7.052 | 4.15 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0460 | -7.049 | 4.25 |
| P-1 (No. 2) | triclinic | 0.43 | 0.0467 | -7.048 | 4.17 |
| P-1 (No. 2) | triclinic | 0.15 | 0.0469 | -7.048 | 4.17 |
| P-1 (No. 2) | triclinic | 0.01 | 0.0470 | -7.048 | 4.16 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0471 | -7.048 | 4.25 |
| P-1 (No. 2) | triclinic | 0.73 | 0.0473 | -7.047 | 4.17 |
| P-1 (No. 2) | triclinic | 0.47 | 0.0494 | -7.045 | 4.16 |
Reference
Frequently Asked Questions
Common questions about CoLi3Mn2O6, answered from cross-validated data.
What is the band gap of CoLi3Mn2O6?
CoLi3Mn2O6 has a DFT-computed band gap of 0.11–0.96 eV across 22 reported structures.
More questions
Is CoLi3Mn2O6 a metal, semiconductor, or insulator?
With a band gap up to 0.96 eV it is a semiconductor.
Is CoLi3Mn2O6 thermodynamically stable?
CoLi3Mn2O6 has a lowest energy above hull of 0.021 eV/atom (near hull (likely stable)).
What is the crystal structure of CoLi3Mn2O6?
The lowest-energy reported polymorph of CoLi3Mn2O6 is monoclinic symmetry, space group C2 (No. 5).
What is the density of CoLi3Mn2O6?
The computed density of the ground-state structure of CoLi3Mn2O6 is 4.25 g/cm³.
How many polymorphs of CoLi3Mn2O6 are known?
22 structures of CoLi3Mn2O6 are reported across 3 databases, spanning 5 distinct space groups.
What elements does CoLi3Mn2O6 contain?
CoLi3Mn2O6 contains Co, Li, Mn, and O (4 elements).
Where does the data for CoLi3Mn2O6 come from?
CoLi3Mn2O6 data is cross-referenced from materials_project, omat24, alexandria.
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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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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