Li8BiS6
Lithium bismuth sulfide is a solid-state electrolyte material characterized by its ionic conductivity. It is primarily investigated for use in advanced battery technologies to improve energy storage performance and safety.
BiLiS
Overview
Key Properties
Cross-validated computational properties for Li8BiS6, 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.
0.02 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.
0.072 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.
9
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li8BiS6, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.00 | 0.0720 | -4.183 | 2.84 |
| P63cm (No. 185) | hexagonal | 0.02 | 0.0822 | -4.173 | 2.57 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.84 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.89 |
| R-3 (No. 148) | — | — | — | — | — |
| P63cm (No. 185) | Hexagonal | — | — | — | 2.61 |
| R-3 (No. 148) | Trigonal | — | — | — | 2.90 |
| P63cm (No. 185) | Hexagonal | — | — | — | 2.57 |
| P63cm (No. 185) | Hexagonal | — | — | — | 2.62 |
Uses
Applications
Where Li8BiS6 is used.
Solid-state batteriesEnergy storage researchElectrochemical devices
Reference
Frequently Asked Questions
Common questions about Li8BiS6, answered from cross-validated data.
What is Li8BiS6?
Lithium bismuth sulfide is a solid-state electrolyte material characterized by its ionic conductivity. It is primarily investigated for use in advanced battery technologies to improve energy storage performance and safety.
More questions
What is Li8BiS6 used for?
Li8BiS6 is used in solid-state batteries, energy storage research, and electrochemical devices.
What is the band gap of Li8BiS6?
Li8BiS6 has a DFT-computed band gap of 0.02 eV across 9 reported structures.
Is Li8BiS6 a metal, semiconductor, or insulator?
With a near-zero band gap it behaves as a (semi)metal.
Is Li8BiS6 thermodynamically stable?
Li8BiS6 has a lowest energy above hull of 0.072 eV/atom (metastable).
What is the crystal structure of Li8BiS6?
The lowest-energy reported polymorph of Li8BiS6 is trigonal symmetry, space group R-3 (No. 148).
What is the density of Li8BiS6?
The computed density of the ground-state structure of Li8BiS6 is 2.84 g/cm³.
How many polymorphs of Li8BiS6 are known?
9 structures of Li8BiS6 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Li8BiS6 contain?
Li8BiS6 contains Bi, Li, and S (3 elements).
Where does the data for Li8BiS6 come from?
Li8BiS6 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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