Li6PS5I
Li6PS5I has a DFT band gap of 2.19–2.53 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 Li6PS5I, 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.
2.19–2.53 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.
0.002 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 Li6PS5I, answered from cross-validated data.
What is the band gap of Li6PS5I?
Li6PS5I has a DFT-computed band gap of 2.19–2.53 eV across 3 reported structures.
More questions
Is Li6PS5I a metal, semiconductor, or insulator?
With a band gap up to 2.53 eV it is a semiconductor.
Is Li6PS5I thermodynamically stable?
Li6PS5I has a lowest energy above hull of 0.002 eV/atom (near hull (likely stable)).
How many polymorphs of Li6PS5I are known?
3 structures of Li6PS5I are reported across 2 databases, spanning 2 distinct space groups.
What elements does Li6PS5I contain?
Li6PS5I contains I, Li, P, and S (4 elements).
Where does the data for Li6PS5I come from?
Li6PS5I data is cross-referenced from latticegraph.
Explore
Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
Analyze Li6PS5I in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →