CoLiO2
CoLiO2 has a DFT band gap of 0.09–2.01 eV across 47 reported structures in 19 space groups; its lowest-energy polymorph is monoclinic (P21 (No. 4)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CoLiO2, 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.
0.09–2.01 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
47
3 databases, 19 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CoLiO2, 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. |
|---|---|---|---|---|---|
| P21 (No. 4) | monoclinic | 0.67 | 0.0000 | -6.645 | 4.34 |
| R-3m (No. 166) | trigonal | 0.66 | 0.0000 | -6.480 | 5.12 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0006 | -6.480 | 5.15 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0090 | -6.667 | 4.21 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0100 | -6.683 | 4.11 |
| C2/m (No. 12) | monoclinic | 0.49 | 0.0133 | -6.679 | 3.78 |
| Cc (No. 9) | monoclinic | 1.11 | 0.0157 | -6.660 | 4.19 |
| P2/m (No. 10) | monoclinic | 1.18 | 0.0165 | -6.676 | 3.78 |
| P4332 (No. 212) | cubic | 0.00 | 0.0173 | -6.627 | 4.35 |
| C2/m (No. 12) | monoclinic | 1.04 | 0.0273 | -6.649 | 3.87 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0287 | -6.616 | 4.12 |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0316 | -6.613 | 4.28 |
Reference
Frequently Asked Questions
Common questions about CoLiO2, answered from cross-validated data.
What is the band gap of CoLiO2?
CoLiO2 has a DFT-computed band gap of 0.09–2.01 eV across 47 reported structures.
More questions
Is CoLiO2 a metal, semiconductor, or insulator?
With a band gap up to 2.01 eV it is a semiconductor.
Is CoLiO2 thermodynamically stable?
Yes — CoLiO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CoLiO2?
The lowest-energy reported polymorph of CoLiO2 is monoclinic symmetry, space group P21 (No. 4).
What is the density of CoLiO2?
The computed density of the ground-state structure of CoLiO2 is 4.34 g/cm³.
How many polymorphs of CoLiO2 are known?
47 structures of CoLiO2 are reported across 3 databases, spanning 19 distinct space groups.
What elements does CoLiO2 contain?
CoLiO2 contains Co, Li, and O (3 elements).
Where does the data for CoLiO2 come from?
CoLiO2 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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