LiBiS2
LiBiS2 is a stable semiconducting compound composed of lithium, bismuth, and sulfur that is frequently studied for its diverse structural configurations.
About LiBiS2
LiBiS2 is a semiconducting ternary sulfide that maintains a thermodynamically stable position on the convex hull. Its structural versatility is evidenced by the numerous reported configurations found across major materials databases, highlighting its significance in solid-state chemistry research. The compound serves as a subject of interest for researchers investigating the electronic properties of lithium-based chalcogenides. Its stability and semiconducting nature make it a candidate for further exploration in functional material design and energy-related applications.
Key Properties
Cross-validated computational properties for LiBiS2, 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.
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 LiBiS2. 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 LiBiS2, 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-3m (No. 166) | trigonal | 1.79 | 0.0000 | -4.505 | 5.45 |
| — | — | 1.57 | 0.0000 | -0.888 | — |
| R-3m (No. 166) | trigonal | 1.44 | 0.0000 | -0.857 | — |
| — | — | 0.00 | 0.0006 | -0.888 | — |
| I41/amd (No. 141) | tetragonal | 0.81 | 0.0135 | -4.491 | 5.41 |
| — | — | 1.31 | 0.0140 | -0.874 | — |
| I41/amd (No. 141) | tetragonal | 0.98 | 0.0210 | -0.836 | — |
| — | — | 0.37 | 0.0609 | -0.827 | — |
| — | — | 1.08 | 0.0658 | -0.822 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0661 | -4.439 | 5.32 |
| P4/mmm (No. 123) | tetragonal | 0.05 | 0.0787 | -0.778 | — |
| R-3m (No. 166) | trigonal | — | — | — | 5.43 |
Applications
Where LiBiS2 is used.
Frequently Asked Questions
Common questions about LiBiS2, answered from cross-validated data.
What is LiBiS2?
LiBiS2 is a stable semiconducting compound composed of lithium, bismuth, and sulfur that is frequently studied for its diverse structural configurations.
What is LiBiS2 used for?
What is the band gap of LiBiS2?
Is LiBiS2 a metal, semiconductor, or insulator?
Is LiBiS2 thermodynamically stable?
What is the crystal structure of LiBiS2?
What is the density of LiBiS2?
How many polymorphs of LiBiS2 are known?
What elements does LiBiS2 contain?
Where does the data for LiBiS2 come from?
How It Compares
As a stable ternary sulfide, LiBiS2 represents a distinct structural archetype within the broader landscape of lithium-bismuth-sulfur systems, serving as a foundational material for understanding complex phase behavior in these multi-element compounds.
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)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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