Cl2Li6O2
Cl2Li6O2 has a DFT band gap of 4.93 eV across 6 reported structures in 1 space group. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cl2Li6O2, 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.
4.93 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.
0.029 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.
6
2 databases, 1 space group
Reference
Frequently Asked Questions
Common questions about Cl2Li6O2, answered from cross-validated data.
What is the band gap of Cl2Li6O2?
Cl2Li6O2 has a DFT-computed band gap of 4.93 eV across 6 reported structures.
More questions
Is Cl2Li6O2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.93 eV it is an insulator / wide-band-gap material.
Is Cl2Li6O2 thermodynamically stable?
Cl2Li6O2 has a lowest energy above hull of 0.029 eV/atom (metastable).
How many polymorphs of Cl2Li6O2 are known?
6 structures of Cl2Li6O2 are reported across 2 databases, spanning 1 distinct space group.
What elements does Cl2Li6O2 contain?
Cl2Li6O2 contains Cl, Li, and O (3 elements).
Where does the data for Cl2Li6O2 come from?
Cl2Li6O2 data is cross-referenced from latticegraph.
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Related Compounds
Other Antiperovskite Lithium Conductors in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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