Y2MgS4
Y2MgS4 is a semiconducting ternary sulfide compound that is theoretically stable enough to be synthesized for research and development.
About Y2MgS4
Y2MgS4 is a complex sulfide material composed of yttrium, magnesium, and sulfur. As a semiconducting compound, it occupies a unique position in materials science where its electronic properties are of significant interest for potential solid-state device integration.
This material is characterized as being near the thermodynamic hull, indicating that it is likely synthesizable under appropriate experimental conditions. With numerous structural reports across databases, it represents a well-documented candidate for researchers exploring new ternary sulfide systems.
Key Properties
Cross-validated computational properties for Y2MgS4, 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 Y2MgS4. 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 Y2MgS4, 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 | 1.78 | 0.0030 | -6.613 | 3.17 |
| — | — | 1.85 | 0.0107 | -2.058 | — |
| Pca21 (No. 29) | orthorhombic | 1.42 | 0.0164 | -6.600 | 3.56 |
| Pnma (No. 62) | orthorhombic | 2.95 | 0.0169 | -6.599 | 3.17 |
| Cmc21 (No. 36) | orthorhombic | 1.73 | 0.0181 | -6.598 | 3.62 |
| Cmc21 (No. 36) | orthorhombic | 1.48 | 0.0194 | -2.086 | — |
| Fd-3m (No. 227) | cubic | 1.84 | 0.0230 | -2.082 | — |
| Pnma (No. 62) | orthorhombic | 1.95 | 0.0640 | -6.552 | 3.34 |
| Pnma (No. 62) | orthorhombic | 1.92 | 0.0786 | -2.027 | — |
| I-42d (No. 122) | tetragonal | 2.31 | 0.0803 | -6.536 | 3.82 |
| P-1 (No. 2) | triclinic | 2.58 | 0.1969 | -6.419 | 2.86 |
| Pnma (No. 62) | orthorhombic | 1.54 | 0.2320 | -6.384 | 3.29 |
Applications
Where Y2MgS4 is used.
Frequently Asked Questions
Common questions about Y2MgS4, answered from cross-validated data.
What is Y2MgS4?
Y2MgS4 is a semiconducting ternary sulfide compound that is theoretically stable enough to be synthesized for research and development.
What is Y2MgS4 used for?
What is the band gap of Y2MgS4?
Is Y2MgS4 a metal, semiconductor, or insulator?
Is Y2MgS4 thermodynamically stable?
What is the crystal structure of Y2MgS4?
What is the density of Y2MgS4?
How many polymorphs of Y2MgS4 are known?
What elements does Y2MgS4 contain?
Where does the data for Y2MgS4 come from?
How It Compares
As a ternary sulfide, Y2MgS4 serves as an important representative of complex chalcogenide chemistry. While it currently stands as a distinct entry without direct structural siblings in this specific dataset, its near-hull stability makes it a primary subject for those investigating the broader landscape of semiconducting 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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