Li3ScCl6
Li3ScCl6 has a DFT band gap of 3.68–3.78 eV across 3 reported structures in 2 space groups. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li3ScCl6, 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.
3.68–3.78 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.
0.001 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
2 databases, 2 space groups
Reference
Frequently Asked Questions
Common questions about Li3ScCl6, answered from cross-validated data.
What is the band gap of Li3ScCl6?
Li3ScCl6 has a DFT-computed band gap of 3.68–3.78 eV across 3 reported structures.
More questions
Is Li3ScCl6 a metal, semiconductor, or insulator?
With a wide band gap up to 3.78 eV it is an insulator / wide-band-gap material.
Is Li3ScCl6 thermodynamically stable?
Li3ScCl6 has a lowest energy above hull of 0.001 eV/atom (near hull (likely stable)).
How many polymorphs of Li3ScCl6 are known?
3 structures of Li3ScCl6 are reported across 2 databases, spanning 2 distinct space groups.
What elements does Li3ScCl6 contain?
Li3ScCl6 contains Cl, Li, and Sc (3 elements).
Where does the data for Li3ScCl6 come from?
Li3ScCl6 data is cross-referenced from latticegraph.
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Related Compounds
Other Halide Solid Electrolytes in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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