Dy2MgS4
Dy2MgS4 is a semiconducting ternary sulfide compound that is theoretically stable enough to be synthesized for material science applications.
About Dy2MgS4
Dy2MgS4 is a complex ternary sulfide composed of dysprosium, magnesium, and sulfur. It exhibits semiconducting electronic behavior, which positions it as an interesting subject for studies involving electronic and optoelectronic material properties.
Because the compound resides near the thermodynamic stability hull, it is considered a likely candidate for experimental synthesis. Its presence across multiple structural databases highlights its significance as a material of interest for researchers exploring new sulfide-based architectures.
Key Properties
Cross-validated computational properties for Dy2MgS4, 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 Dy2MgS4. 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 Dy2MgS4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 1.77 | 0.0030 | -6.078 | 4.60 |
| Pca21 (No. 29) | orthorhombic | 1.42 | 0.0128 | -6.068 | 5.18 |
| — | — | 1.81 | 0.0133 | -2.055 | — |
| Pnma (No. 62) | orthorhombic | 2.90 | 0.0167 | -6.064 | 4.62 |
| Fd-3m (No. 227) | cubic | 1.75 | 0.0331 | -2.049 | — |
| Pnma (No. 62) | orthorhombic | 1.98 | 0.0621 | -6.019 | 4.85 |
| I-42d (No. 122) | tetragonal | 2.33 | 0.0739 | -6.007 | 5.56 |
| I-42d (No. 122) | tetragonal | 2.26 | 0.0844 | -1.998 | — |
| Pnma (No. 62) | orthorhombic | 1.90 | 0.0889 | -1.993 | — |
| P-1 (No. 2) | triclinic | 2.62 | 0.1950 | -5.886 | 4.13 |
| Pnma (No. 62) | orthorhombic | 1.57 | 0.2296 | -5.851 | 4.79 |
| Fd-3m (No. 227) | cubic | — | — | — | 4.53 |
Applications
Where Dy2MgS4 is used.
Frequently Asked Questions
Common questions about Dy2MgS4, answered from cross-validated data.
What is Dy2MgS4?
Dy2MgS4 is a semiconducting ternary sulfide compound that is theoretically stable enough to be synthesized for material science applications.
What is Dy2MgS4 used for?
What is the band gap of Dy2MgS4?
Is Dy2MgS4 a metal, semiconductor, or insulator?
Is Dy2MgS4 thermodynamically stable?
What is the crystal structure of Dy2MgS4?
What is the density of Dy2MgS4?
How many polymorphs of Dy2MgS4 are known?
What elements does Dy2MgS4 contain?
Where does the data for Dy2MgS4 come from?
How It Compares
As a member of the ternary sulfide family, Dy2MgS4 represents a specialized composition that contributes to the broader understanding of rare-earth magnesium chalcogenides. While it lacks direct structural siblings in this specific dataset, it serves as a critical data point for predicting the stability and electronic trends of similar complex sulfides.
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.
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