Y2MgSe4
Y2MgSe4 is a semiconducting compound containing yttrium, magnesium, and selenium that is considered a likely candidate for successful experimental synthesis.
About Y2MgSe4
Y2MgSe4 is a complex semiconducting selenide composed of yttrium, magnesium, and selenium. Its electronic properties suggest potential utility in optoelectronic or sensing technologies where specific band structures are required for performance.
As a material residing near the thermodynamic hull, it is considered a viable candidate for laboratory synthesis. The significant number of reported structural variations in existing databases highlights its versatility and the interest researchers have in exploring its potential as a functional inorganic compound.
Key Properties
Cross-validated computational properties for Y2MgSe4, 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 Y2MgSe4. 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 Y2MgSe4, 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 | 1.40 | 0.0000 | -1.808 | — |
| — | — | 1.61 | 0.0103 | -1.712 | — |
| Fd-3m (No. 227) | cubic | 1.30 | 0.0108 | -6.045 | 4.37 |
| Pnma (No. 62) | orthorhombic | 2.04 | 0.0291 | -6.027 | 4.29 |
| Pca21 (No. 29) | orthorhombic | 1.09 | 0.0370 | -6.019 | 4.89 |
| Pnma (No. 62) | orthorhombic | 1.55 | 0.0402 | -1.767 | — |
| I-42d (No. 122) | tetragonal | 1.77 | 0.0579 | -1.750 | — |
| Pnma (No. 62) | orthorhombic | 1.57 | 0.0695 | -5.987 | 4.58 |
| I-42d (No. 122) | tetragonal | 1.89 | 0.0976 | -5.958 | 5.20 |
| P-1 (No. 2) | triclinic | 2.18 | 0.1998 | -5.856 | 3.88 |
| Pnma (No. 62) | orthorhombic | 0.94 | 0.2112 | -1.596 | — |
| Pnma (No. 62) | orthorhombic | 1.08 | 0.2347 | -5.821 | 4.52 |
Applications
Where Y2MgSe4 is used.
Frequently Asked Questions
Common questions about Y2MgSe4, answered from cross-validated data.
What is Y2MgSe4?
Y2MgSe4 is a semiconducting compound containing yttrium, magnesium, and selenium that is considered a likely candidate for successful experimental synthesis.
What is Y2MgSe4 used for?
What is the band gap of Y2MgSe4?
Is Y2MgSe4 a metal, semiconductor, or insulator?
Is Y2MgSe4 thermodynamically stable?
What is the crystal structure of Y2MgSe4?
How many polymorphs of Y2MgSe4 are known?
What elements does Y2MgSe4 contain?
Where does the data for Y2MgSe4 come from?
How It Compares
As a unique quaternary selenide, Y2MgSe4 represents a specialized niche in materials science, offering a distinct structural framework compared to simpler binary or ternary chalcogenides. Its near-hull stability positions it as a focus for experimental validation in the ongoing effort to map the landscape of complex semiconducting materials.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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