Li2O2
Li2O2 has a DFT band gap of 1.64–1.97 eV across 282 reported structures in 29 space groups. Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li2O2, 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.
1.64–1.97 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
282
3 databases, 29 space groups
Reference
Frequently Asked Questions
Common questions about Li2O2, answered from cross-validated data.
What is the band gap of Li2O2?
Li2O2 has a DFT-computed band gap of 1.64–1.97 eV across 282 reported structures.
More questions
Is Li2O2 a metal, semiconductor, or insulator?
With a band gap up to 1.97 eV it is a semiconductor.
Is Li2O2 thermodynamically stable?
Yes — Li2O2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of Li2O2 are known?
282 structures of Li2O2 are reported across 3 databases, spanning 29 distinct space groups.
What elements does Li2O2 contain?
Li2O2 contains Li and O (2 elements).
Where does the data for Li2O2 come from?
Li2O2 data is cross-referenced from latticegraph.
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Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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