NaHS
Sodium hydrosulfide · Sodium bisulfide
Sodium hydrosulfide is a stable, insulating inorganic hydride that functions as a key reagent in chemical manufacturing and sulfur-based synthesis.
About Sodium hydrosulfide
Sodium hydrosulfide is a stable inorganic compound that exists as a wide-band-gap insulator. Its presence on the thermodynamic convex hull highlights its structural robustness, making it a well-documented subject in materials science with numerous reported configurations across structural databases. Beyond its fundamental interest as a hydride, this material serves as a versatile reagent in industrial chemical processes. Its unique chemical identity allows it to participate in various sulfur-transfer reactions, bridging the gap between simple hydrogen storage materials and complex industrial precursors.
Key Properties
Cross-validated computational properties for Sodium 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 NaHS. 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 NaHS, 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. |
|---|---|---|---|---|---|
| — | — | 3.34 | 0.0000 | -0.837 | — |
| R3m (No. 160) | trigonal | 3.28 | 0.0000 | -0.764 | — |
| P21/m (No. 11) | monoclinic | 3.16 | 0.0000 | -5.828 | 1.84 |
| — | — | 3.40 | 0.0016 | -0.835 | — |
| R3m (No. 160) | trigonal | 3.15 | 0.0019 | -5.826 | 1.84 |
| P21/m (No. 11) | monoclinic | 3.40 | 0.0020 | -0.762 | — |
| — | — | 3.36 | 0.0027 | -0.834 | — |
| R3m (No. 160) | trigonal | 3.39 | 0.0042 | -0.759 | — |
| — | — | 3.43 | 0.0212 | -0.816 | — |
| — | — | 3.12 | 0.0440 | -0.793 | — |
| Cm (No. 8) | monoclinic | 0.08 | 0.2002 | -0.563 | — |
| Pm (No. 6) | monoclinic | 2.27 | 0.2281 | -0.536 | — |
Applications
Where Sodium hydrosulfide is used.
Frequently Asked Questions
Common questions about Sodium hydrosulfide, answered from cross-validated data.
What is NaHS?
Sodium hydrosulfide is a stable, insulating inorganic hydride that functions as a key reagent in chemical manufacturing and sulfur-based synthesis.
What is NaHS used for?
What is the band gap of NaHS?
Is NaHS a metal, semiconductor, or insulator?
Is NaHS thermodynamically stable?
What is the crystal structure of NaHS?
What is the density of NaHS?
How many polymorphs of NaHS are known?
What elements does NaHS contain?
Where does the data for NaHS come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike the light metal hydrides such as LiH or MgH2, which are primarily investigated for their high gravimetric hydrogen density, NaHS incorporates sulfur into its anionic framework. This structural distinction places it in a unique niche compared to binary hydrides like AlH3 or BH3, as the inclusion of the hydrosulfide group significantly alters its chemical reactivity and thermodynamic profile relative to the simpler alkaline earth hydrides like CaH2.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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