Li3BiS3
Li3BiS3 is a metastable semiconducting ternary sulfide containing lithium, bismuth, and sulfur.
About Li3BiS3
Li3BiS3 is a ternary sulfide compound composed of lithium, bismuth, and sulfur. As a semiconducting material, it represents a complex arrangement of elements that has been the subject of significant structural investigation across multiple databases.
Because it is characterized as metastable, this compound offers unique pathways for synthesis and phase transformation. Its electronic nature makes it an interesting candidate for researchers exploring the intersection of chalcogenide chemistry and solid-state ionics.
Key Properties
Cross-validated computational properties for Li3BiS3, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Li3BiS3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Li3BiS3, 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 | 2.45 | 0.0251 | -4.330 | 3.74 |
| Pna21 (No. 33) | orthorhombic | 2.25 | 0.0382 | -4.317 | 3.88 |
| R3c (No. 161) | trigonal | 2.56 | 0.0487 | -4.306 | 3.83 |
| R-3 (No. 148) | trigonal | 2.47 | 0.0546 | -1.087 | — |
| P21/c (No. 14) | monoclinic | 2.27 | 0.0657 | -4.289 | 3.68 |
| R3c (No. 161) | trigonal | 2.55 | 0.0685 | -1.073 | — |
| P-1 (No. 2) | triclinic | 2.11 | 0.0747 | -4.280 | 3.30 |
| P21/c (No. 14) | monoclinic | 0.99 | 0.0937 | -4.261 | 3.79 |
| P213 (No. 198) | cubic | 1.95 | 0.1044 | -4.251 | 4.02 |
| P213 (No. 198) | cubic | 2.06 | 0.1275 | -1.014 | — |
| R3c (No. 161) | trigonal | — | — | — | 3.83 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.76 |
Applications
Where Li3BiS3 is used.
Frequently Asked Questions
Common questions about Li3BiS3, answered from cross-validated data.
What is Li3BiS3?
Li3BiS3 is a metastable semiconducting ternary sulfide containing lithium, bismuth, and sulfur.
What is Li3BiS3 used for?
What is the band gap of Li3BiS3?
Is Li3BiS3 a metal, semiconductor, or insulator?
Is Li3BiS3 thermodynamically stable?
What is the crystal structure of Li3BiS3?
What is the density of Li3BiS3?
How many polymorphs of Li3BiS3 are known?
What elements does Li3BiS3 contain?
Where does the data for Li3BiS3 come from?
How It Compares
As a ternary sulfide with a distinct stoichiometry, Li3BiS3 occupies a specialized niche in materials science. Without direct structural siblings in this specific class, it serves as a primary reference point for understanding how bismuth-based lithium sulfides behave under various synthetic conditions.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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