LiHS
Lithium hydrosulfide · Lithium sulfhydride
Lithium hydrosulfide is a stable, insulating ternary hydride used in the study of solid-state hydrogen storage materials.
About Lithium hydrosulfide
Lithium hydrosulfide is a hydrogen-rich inorganic compound that functions as a member of the hydrogen storage hydride class. Characterized by its wide-band-gap insulating electronic structure, it represents a stable configuration within the chemical space of lithium-based sulfur-hydrogen systems.
As a thermodynamically stable phase residing on the convex hull, this material is of significant interest for researchers investigating solid-state hydrogen carriers. Its structural diversity, evidenced by numerous reported configurations, highlights its complex role in advanced energy storage and material synthesis.
Key Properties
Cross-validated computational properties for Lithium hydrosulfide, 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 LiHS. 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 LiHS, 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. |
|---|---|---|---|---|---|
| — | — | 3.62 | 0.0000 | -0.870 | — |
| P42/mbc (No. 135) | tetragonal | 3.56 | 0.0000 | -0.842 | — |
| Pmc21 (No. 26) | orthorhombic | 3.53 | 0.0000 | -4.082 | 1.42 |
| Pcca (No. 54) | orthorhombic | 3.46 | 0.0001 | -0.842 | — |
| Ama2 (No. 40) | orthorhombic | 3.50 | 0.0001 | -4.082 | 1.42 |
| Pmc21 (No. 26) | orthorhombic | 3.50 | 0.0002 | -0.842 | — |
| — | — | 3.64 | 0.0003 | -0.870 | — |
| — | — | 3.65 | 0.0004 | -0.870 | — |
| Ama2 (No. 40) | orthorhombic | 3.46 | 0.0004 | -0.841 | — |
| P42/mbc (No. 135) | tetragonal | 3.55 | 0.0009 | -4.082 | 1.41 |
| Pcca (No. 54) | orthorhombic | 3.50 | 0.0015 | -4.081 | 1.38 |
| — | — | 3.04 | 0.0932 | -0.777 | — |
Applications
Where Lithium hydrosulfide is used.
Frequently Asked Questions
Common questions about Lithium hydrosulfide, answered from cross-validated data.
What is LiHS?
Lithium hydrosulfide is a stable, insulating ternary hydride used in the study of solid-state hydrogen storage materials.
What is LiHS used for?
What is the band gap of LiHS?
Is LiHS a metal, semiconductor, or insulator?
Is LiHS thermodynamically stable?
What is the crystal structure of LiHS?
What is the density of LiHS?
How many polymorphs of LiHS are known?
What elements does LiHS contain?
Where does the data for LiHS come from?
How It Compares
Within the hydrogen storage hydrides class.
Compared to binary hydrides like LiH or MgH2, lithium hydrosulfide incorporates sulfur into the anionic framework, which fundamentally alters its structural stability and hydrogen release characteristics. While simple hydrides like LiH are foundational in the class, LiHS offers a distinct chemical environment that differentiates it from the alkaline earth metal hydrides such as CaH2, providing a unique platform for studying ternary hydride behavior.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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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