Li3PS4
Li3PS4 has a DFT band gap of 2.48–2.96 eV across 12 reported structures in 2 space groups. Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li3PS4, 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.
2.48–2.96 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.
12
2 databases, 2 space groups
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting Li3PS4.
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Solid State
Procedure available · ceder_solid_state
Intellectual Property
Patent Landscape
1 patent reference Li3PS4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 11271245 | Production method for solid electrolyte having Li3PS4 | — | — |
Reference
Frequently Asked Questions
Common questions about Li3PS4, answered from cross-validated data.
What is the band gap of Li3PS4?
Li3PS4 has a DFT-computed band gap of 2.48–2.96 eV across 12 reported structures.
More questions
Is Li3PS4 a metal, semiconductor, or insulator?
With a band gap up to 2.96 eV it is a semiconductor.
Is Li3PS4 thermodynamically stable?
Yes — Li3PS4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of Li3PS4 are known?
12 structures of Li3PS4 are reported across 2 databases, spanning 2 distinct space groups.
How is Li3PS4 synthesized?
Literature-reported routes for Li3PS4 include solid state (4 procedures documented).
What elements does Li3PS4 contain?
Li3PS4 contains Li, P, and S (3 elements).
Where does the data for Li3PS4 come from?
Li3PS4 data is cross-referenced from latticegraph.
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Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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