Li5SbS
This compound is a lithium-based sulfide material primarily investigated for its potential as a solid-state electrolyte. It is designed to facilitate the movement of ions within advanced battery systems to improve energy storage performance.
LiSSb
Overview
Key Properties
Cross-validated computational properties for Li5SbS, aggregated across 3 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.
0.55–1.72 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.
0.053 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
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
33
3 databases, 7 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li5SbS, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 1.11 | 0.0533 | -3.529 | 2.64 |
| Pmma (No. 51) | orthorhombic | 1.39 | 0.0536 | -3.528 | 2.63 |
| P212121 (No. 19) | orthorhombic | 0.55 | 0.0602 | -3.522 | 2.52 |
| C2/c (No. 15) | monoclinic | 1.08 | 0.0697 | -3.512 | 2.49 |
| Pnma (No. 62) | orthorhombic | 1.41 | 0.0705 | -3.511 | 2.55 |
| P21/c (No. 14) | monoclinic | 1.56 | 0.0902 | -3.492 | 2.30 |
| P21 (No. 4) | monoclinic | 1.56 | 0.0904 | -3.491 | 2.32 |
| P21 (No. 4) | monoclinic | 1.14 | 0.0955 | -3.486 | 2.53 |
| P21/c (No. 14) | monoclinic | 1.72 | 0.1087 | -3.473 | 2.23 |
| Pnma (No. 62) | — | — | — | — | — |
| P212121 (No. 19) | Orthorhombic | — | — | — | 2.52 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.49 |
Uses
Applications
Where Li5SbS is used.
Solid-state batteriesElectrochemical energy storage research
Reference
Frequently Asked Questions
Common questions about Li5SbS, answered from cross-validated data.
What is Li5SbS?
This compound is a lithium-based sulfide material primarily investigated for its potential as a solid-state electrolyte. It is designed to facilitate the movement of ions within advanced battery systems to improve energy storage performance.
More questions
What is Li5SbS used for?
Li5SbS is used in solid-state batteries and electrochemical energy storage research.
What is the band gap of Li5SbS?
Li5SbS has a DFT-computed band gap of 0.55–1.72 eV across 33 reported structures.
Is Li5SbS a metal, semiconductor, or insulator?
With a band gap up to 1.72 eV it is a semiconductor.
Is Li5SbS thermodynamically stable?
Li5SbS has a lowest energy above hull of 0.053 eV/atom (metastable).
What is the crystal structure of Li5SbS?
The lowest-energy reported polymorph of Li5SbS is tetragonal symmetry, space group P4/mmm (No. 123).
What is the density of Li5SbS?
The computed density of the ground-state structure of Li5SbS is 2.64 g/cm³.
How many polymorphs of Li5SbS are known?
33 structures of Li5SbS are reported across 3 databases, spanning 7 distinct space groups.
What elements does Li5SbS contain?
Li5SbS contains Li, S, and Sb (3 elements).
Where does the data for Li5SbS come from?
Li5SbS data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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