GdS2
GdS2 is a semiconducting gadolinium sulfide that exists in multiple structural forms and is considered a viable candidate for synthesis.
About GdS2
GdS2 is a semiconducting binary sulfide composed of gadolinium and sulfur. Its electronic character and structural versatility make it a compelling candidate for further exploration in materials science research. Being classified as a near-hull material, it is considered thermodynamically accessible for synthesis in laboratory settings.
With numerous reported structures across databases, this compound exhibits a complex polymorphic landscape. This structural richness suggests that GdS2 may possess tunable properties, positioning it as a valuable material for investigating the interplay between rare-earth magnetism and chalcogenide chemistry.
Key Properties
Cross-validated computational properties for GdS2, aggregated across 5 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 GdS2. 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 GdS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.42 | 0.0000 | -1.933 | — |
| P21/c (No. 14) | monoclinic | 0.19 | 0.0054 | -21.784 | 5.91 |
| — | — | 0.00 | 0.0592 | -1.873 | — |
| P4/nmm (No. 129) | tetragonal | 0.00 | 0.0852 | -21.704 | 6.05 |
| Fd-3m (No. 227) | cubic | 0.00 | 1.5424 | -20.247 | 6.17 |
| — | — | 0.00 | 1.6255 | -0.307 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 5.90 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.94 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.58 |
| Fd-3m (No. 227) | cubic | — | — | — | 6.01 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.39 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.86 |
Applications
Where GdS2 is used.
Frequently Asked Questions
Common questions about GdS2, answered from cross-validated data.
What is GdS2?
GdS2 is a semiconducting gadolinium sulfide that exists in multiple structural forms and is considered a viable candidate for synthesis.
What is GdS2 used for?
What is the band gap of GdS2?
Is GdS2 a metal, semiconductor, or insulator?
Is GdS2 thermodynamically stable?
What is the crystal structure of GdS2?
What is the density of GdS2?
How many polymorphs of GdS2 are known?
What elements does GdS2 contain?
Where does the data for GdS2 come from?
How It Compares
As a rare-earth chalcogenide, GdS2 serves as a foundational example of how gadolinium-sulfur stoichiometry influences electronic behavior. While it lacks direct siblings in this specific dataset, it represents a critical point in the phase space of rare-earth sulfides, acting as a benchmark for understanding the stability and semiconducting nature of similar lanthanide-based systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (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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