Li3PS
Li3PS has a DFT band gap of Metallic / not reported across 6 reported structures in 0 space groups. Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Li3PS, aggregated across 1 database.
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.
Metallic / not reported
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.
—
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.
Not assessed
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
1 database, 0 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li3PS, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| — | — | — | — | — | 1.46 |
| — | — | — | — | — | 1.66 |
| — | — | — | — | — | 1.60 |
| — | — | — | — | — | 1.46 |
| — | — | — | — | — | 1.46 |
| — | — | — | — | — | 1.46 |
Reference
Frequently Asked Questions
Common questions about Li3PS, answered from cross-validated data.
What is the band gap of Li3PS?
Li3PS is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is Li3PS a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the density of Li3PS?
The computed density of the ground-state structure of Li3PS is 1.46 g/cm³.
How many polymorphs of Li3PS are known?
6 structures of Li3PS are reported across 1 database, spanning 0 distinct space groups.
What elements does Li3PS contain?
Li3PS contains Li, P, and S (3 elements).
Where does the data for Li3PS come from?
Li3PS data is cross-referenced from omat24.
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Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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