Dy2MgSe4
Dy2MgSe4 is a stable, semiconducting ternary chalcogenide compound containing dysprosium, magnesium, and selenium.
About Dy2MgSe4
Dy2MgSe4 is a complex ternary chalcogenide that exhibits semiconducting electronic behavior. As a thermodynamically stable compound residing on the convex hull, it represents a well-defined phase within its chemical system, suggesting robust structural integrity under standard conditions.
This material is characterized by significant structural diversity, with numerous reported configurations across major materials databases. Its unique combination of rare-earth dysprosium, alkaline-earth magnesium, and selenium makes it an intriguing subject for research into specialized semiconductor applications.
Key Properties
Cross-validated computational properties for Dy2MgSe4, 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 Dy2MgSe4. 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 Dy2MgSe4, 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 | 1.29 | 0.0000 | -5.504 | 5.63 |
| Fd-3m (No. 227) | cubic | 1.29 | 0.0000 | -1.787 | — |
| Pnma (No. 62) | orthorhombic | 2.48 | 0.0207 | -5.483 | 5.65 |
| Pca21 (No. 29) | orthorhombic | 1.10 | 0.0234 | -5.480 | 6.28 |
| Pnma (No. 62) | orthorhombic | 1.54 | 0.0556 | -1.731 | — |
| Pnma (No. 62) | orthorhombic | 1.59 | 0.0576 | -5.446 | 5.93 |
| I-42d (No. 122) | tetragonal | 1.74 | 0.0692 | -1.718 | — |
| I-42d (No. 122) | tetragonal | 1.92 | 0.0823 | -5.421 | 6.75 |
| P-1 (No. 2) | triclinic | 2.21 | 0.1869 | -5.317 | 5.00 |
| I-42d (No. 122) | tetragonal | — | — | — | 6.75 |
| I-42d (No. 122) | tetragonal | — | — | — | 6.82 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.77 |
Applications
Where Dy2MgSe4 is used.
Frequently Asked Questions
Common questions about Dy2MgSe4, answered from cross-validated data.
What is Dy2MgSe4?
Dy2MgSe4 is a stable, semiconducting ternary chalcogenide compound containing dysprosium, magnesium, and selenium.
What is Dy2MgSe4 used for?
What is the band gap of Dy2MgSe4?
Is Dy2MgSe4 a metal, semiconductor, or insulator?
Is Dy2MgSe4 thermodynamically stable?
What is the crystal structure of Dy2MgSe4?
What is the density of Dy2MgSe4?
How many polymorphs of Dy2MgSe4 are known?
What elements does Dy2MgSe4 contain?
Where does the data for Dy2MgSe4 come from?
How It Compares
As a distinct ternary chalcogenide, Dy2MgSe4 serves as a foundational example of stable rare-earth magnesium selenide phases. While it currently stands as a unique entry in this specific compositional space, its thermodynamic stability provides a reliable benchmark for future exploration of similar quaternary or doped semiconductor systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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