Li5BiS4
Li5BiS4 is a metastable semiconducting sulfide compound containing lithium, bismuth, and sulfur.
About Li5BiS4
Li5BiS4 is a complex ternary sulfide composed of lithium, bismuth, and sulfur. As a semiconducting material, it represents an interesting case in solid-state chemistry, particularly due to its metastable nature which suggests unique synthesis pathways and potential for structural tuning.
Its existence as a documented phase across multiple databases highlights its significance in materials research. While it remains a specialized compound, its electronic character makes it a subject of interest for researchers exploring new lithium-containing frameworks for advanced applications.
Key Properties
Cross-validated computational properties for Li5BiS4, 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 Li5BiS4. 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 Li5BiS4, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 1.79 | 0.0451 | -4.250 | 3.20 |
| Pbca (No. 61) | orthorhombic | 1.89 | 0.0575 | -4.238 | 3.06 |
| P42/nmc (No. 137) | tetragonal | 1.26 | 0.0697 | -4.225 | 3.01 |
| Immm (No. 71) | orthorhombic | 1.96 | 0.0788 | -1.177 | — |
| Cmc21 (No. 36) | orthorhombic | 1.56 | 0.0804 | -4.215 | 3.29 |
| Pmmn (No. 59) | orthorhombic | 1.58 | 0.0958 | -4.199 | 2.95 |
| Cmc21 (No. 36) | orthorhombic | 1.49 | 0.1095 | -1.146 | — |
| Pmmn (No. 59) | orthorhombic | 1.58 | 0.1328 | -1.123 | — |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.33 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.00 |
| Immm (No. 71) | orthorhombic | — | — | — | 3.25 |
| Cmc21 (No. 36) | orthorhombic | — | — | — | 3.29 |
Frequently Asked Questions
Common questions about Li5BiS4, answered from cross-validated data.
What is Li5BiS4?
Li5BiS4 is a metastable semiconducting sulfide compound containing lithium, bismuth, and sulfur.
What is the band gap of Li5BiS4?
Is Li5BiS4 a metal, semiconductor, or insulator?
Is Li5BiS4 thermodynamically stable?
What is the crystal structure of Li5BiS4?
What is the density of Li5BiS4?
How many polymorphs of Li5BiS4 are known?
What elements does Li5BiS4 contain?
Where does the data for Li5BiS4 come from?
How It Compares
As a metastable semiconducting sulfide, Li5BiS4 occupies a distinct niche in materials science. Without direct structural siblings in its immediate class, it serves as an important reference point for understanding the stability limits of lithium-bismuth-sulfur systems and the influence of stoichiometry on electronic behavior.
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.
Analyze Li5BiS4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →