ClLi20P3S23Si3
ClLi20P3S23Si3 has a DFT band gap of 2.31–2.39 eV across 4 reported structures in 1 space group; its lowest-energy polymorph is monoclinic (Pm (No. 6)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for ClLi20P3S23Si3, 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.
2.31–2.39 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.
0.031 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.
Metastable
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
4
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for ClLi20P3S23Si3, 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. |
|---|---|---|---|---|---|
| Pm (No. 6) | monoclinic | 2.31 | 0.0305 | -4.627 | 1.81 |
| Pm (No. 6) | monoclinic | 2.39 | 0.0353 | -4.623 | 1.84 |
| Pm (No. 6) | monoclinic | 2.37 | 0.0355 | -4.622 | 1.82 |
| — | — | — | — | — | 2.09 |
Reference
Frequently Asked Questions
Common questions about ClLi20P3S23Si3, answered from cross-validated data.
What is the band gap of ClLi20P3S23Si3?
ClLi20P3S23Si3 has a DFT-computed band gap of 2.31–2.39 eV across 4 reported structures.
More questions
Is ClLi20P3S23Si3 a metal, semiconductor, or insulator?
With a band gap up to 2.39 eV it is a semiconductor.
Is ClLi20P3S23Si3 thermodynamically stable?
ClLi20P3S23Si3 has a lowest energy above hull of 0.031 eV/atom (metastable).
What is the crystal structure of ClLi20P3S23Si3?
The lowest-energy reported polymorph of ClLi20P3S23Si3 is monoclinic symmetry, space group Pm (No. 6).
What is the density of ClLi20P3S23Si3?
The computed density of the ground-state structure of ClLi20P3S23Si3 is 1.81 g/cm³.
How many polymorphs of ClLi20P3S23Si3 are known?
4 structures of ClLi20P3S23Si3 are reported across 2 databases, spanning 1 distinct space group.
What elements does ClLi20P3S23Si3 contain?
ClLi20P3S23Si3 contains Cl, Li, P, S, and Si (5 elements).
Where does the data for ClLi20P3S23Si3 come from?
ClLi20P3S23Si3 data is cross-referenced from materials_project, omat24.
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Related Compounds
Other Sulfide Solid Electrolytes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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