CCoLi2O7S
CCoLi2O7S has a DFT band gap of 2.52–2.86 eV across 4 reported structures in 3 space groups; its lowest-energy polymorph is monoclinic (P21/m (No. 11)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for CCoLi2O7S, aggregated across 2 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.
2.52–2.86 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.
0.062 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
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for CCoLi2O7S, 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/m (No. 11) | monoclinic | 2.52 | 0.0619 | -6.893 | 2.67 |
| P-1 (No. 2) | triclinic | 2.86 | 0.0625 | -6.893 | 2.67 |
| P21 (No. 4) | monoclinic | 2.82 | 0.0645 | -6.891 | 2.69 |
| P21/m (No. 11) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about CCoLi2O7S, answered from cross-validated data.
What is the band gap of CCoLi2O7S?
CCoLi2O7S has a DFT-computed band gap of 2.52–2.86 eV across 4 reported structures.
More questions
Is CCoLi2O7S a metal, semiconductor, or insulator?
With a band gap up to 2.86 eV it is a semiconductor.
Is CCoLi2O7S thermodynamically stable?
CCoLi2O7S has a lowest energy above hull of 0.062 eV/atom (metastable).
What is the crystal structure of CCoLi2O7S?
The lowest-energy reported polymorph of CCoLi2O7S is monoclinic symmetry, space group P21/m (No. 11).
What is the density of CCoLi2O7S?
The computed density of the ground-state structure of CCoLi2O7S is 2.67 g/cm³.
How many polymorphs of CCoLi2O7S are known?
4 structures of CCoLi2O7S are reported across 2 databases, spanning 3 distinct space groups.
What elements does CCoLi2O7S contain?
CCoLi2O7S contains C, Co, Li, O, and S (5 elements).
Where does the data for CCoLi2O7S come from?
CCoLi2O7S data is cross-referenced from materials_project, nomad.
Explore
Related Compounds
Other Polyanion Sulfate Cathodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
Analyze CCoLi2O7S in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →