H3S
H3S is a hydrogen-sulfur compound that exists as a wide-band-gap insulator and is considered a viable target for experimental synthesis.
About H3S
H3S is a hydrogen-sulfide-based compound that functions as a wide-band-gap insulator. Its electronic structure suggests a highly insulating nature, making it a subject of interest for fundamental studies in high-pressure physics and condensed matter science.
Due to its position near the thermodynamic hull, this compound is considered a likely candidate for synthesis under specific experimental conditions. Its structural diversity, evidenced by numerous reported configurations, highlights its significance as a complex system within hydrogen-sulfur chemistry.
Key Properties
Cross-validated computational properties for H3S, aggregated across 4 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 H3S. 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 H3S, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 5.03 | 0.0103 | -4.718 | 1.04 |
| Cccm (No. 66) | orthorhombic | 3.86 | 0.0945 | -4.633 | 1.08 |
| P1 (No. 1) | triclinic | 0.00 | 0.2119 | 0.108 | — |
| I4mm (No. 107) | tetragonal | 0.00 | 0.4901 | 0.386 | — |
| I4mm (No. 107) | tetragonal | 0.00 | 0.4904 | 0.386 | — |
| Fmm2 (No. 42) | orthorhombic | 0.00 | 0.4989 | 0.395 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.5366 | -4.191 | 1.77 |
| R3m (No. 160) | trigonal | 0.00 | 0.5375 | -4.190 | 1.81 |
| Im-3m (No. 229) | cubic | 0.00 | 0.8224 | -3.906 | 2.43 |
| Im-3m (No. 229) | cubic | 0.00 | 0.8414 | 0.737 | — |
| — | — | 0.00 | 0.9117 | 0.733 | — |
| — | — | 0.00 | 1.2368 | 1.058 | — |
Applications
Where H3S is used.
Frequently Asked Questions
Common questions about H3S, answered from cross-validated data.
What is H3S?
H3S is a hydrogen-sulfur compound that exists as a wide-band-gap insulator and is considered a viable target for experimental synthesis.
What is H3S used for?
What is the band gap of H3S?
Is H3S a metal, semiconductor, or insulator?
Is H3S thermodynamically stable?
What is the crystal structure of H3S?
What is the density of H3S?
How many polymorphs of H3S are known?
What elements does H3S contain?
Where does the data for H3S come from?
Related Research
How It Compares
As a member of the hydrogen-sulfide chemical space, H3S represents a distinct structural phase that bridges the gap between simple molecular hydrides and more complex, dense-packed solid-state architectures.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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