Cl2LiPS
Cl2LiPS has a DFT band gap of Metallic / not reported across 1 reported structure in 0 space groups. Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Cl2LiPS, 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
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
1
1 database, 0 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cl2LiPS, 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. |
|---|---|---|---|---|---|
| — | — | — | — | — | 1.35 |
Reference
Frequently Asked Questions
Common questions about Cl2LiPS, answered from cross-validated data.
What is the band gap of Cl2LiPS?
The reported DFT structures of Cl2LiPS show no band gap. Standard DFT often misses gaps (especially in transition-metal oxides), so this is not proof the real material is a metal.
More questions
Is Cl2LiPS a metal, semiconductor, or insulator?
DFT calculations predict no band gap. Standard DFT can miss gaps, so measurements are needed to confirm metallic behavior.
What is the density of Cl2LiPS?
The computed density of the ground-state structure of Cl2LiPS is 1.35 g/cm³.
What elements does Cl2LiPS contain?
Cl2LiPS contains Cl, Li, P, and S (4 elements).
Where does the data for Cl2LiPS come from?
Cl2LiPS 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 Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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