Lu2MgSe4
Lu2MgSe4 is a stable, semiconducting ternary selenide compound characterized by its structural diversity and potential for use in advanced electronic materials.
About Lu2MgSe4
Lu2MgSe4 is a complex ternary chalcogenide that exists as a thermodynamically stable phase on the convex hull. Its electronic character identifies it as a semiconductor, making it a subject of interest for fundamental studies in solid-state physics and materials design.
Given its status as a stable compound with multiple reported structural variations across databases, it serves as a valuable model for understanding the coordination chemistry of rare-earth magnesium selenides. Its structural diversity suggests a rich landscape for exploring tunable electronic properties.
Key Properties
Cross-validated computational properties for Lu2MgSe4, 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 Lu2MgSe4. 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 Lu2MgSe4, 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. |
|---|---|---|---|---|---|
| — | — | 1.61 | 0.0000 | -1.690 | — |
| Fd-3m (No. 227) | cubic | 1.57 | 0.0000 | -1.765 | — |
| Fd-3m (No. 227) | cubic | 1.48 | 0.0000 | -5.469 | 6.13 |
| Pnma (No. 62) | orthorhombic | 2.13 | 0.0332 | -5.436 | 6.01 |
| Pca21 (No. 29) | orthorhombic | 1.24 | 0.0534 | -5.416 | 6.79 |
| Pnma (No. 62) | orthorhombic | 1.58 | 0.0833 | -5.386 | 6.61 |
| I-42d (No. 122) | tetragonal | 1.92 | 0.1304 | -5.339 | 7.19 |
| P-1 (No. 2) | triclinic | 1.88 | 0.1855 | -1.580 | — |
| P-1 (No. 2) | triclinic | 2.25 | 0.1896 | -5.280 | 5.42 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.26 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.99 |
| Pnma (No. 62) | orthorhombic | — | — | — | 6.81 |
Applications
Where Lu2MgSe4 is used.
Frequently Asked Questions
Common questions about Lu2MgSe4, answered from cross-validated data.
What is Lu2MgSe4?
Lu2MgSe4 is a stable, semiconducting ternary selenide compound characterized by its structural diversity and potential for use in advanced electronic materials.
What is Lu2MgSe4 used for?
What is the band gap of Lu2MgSe4?
Is Lu2MgSe4 a metal, semiconductor, or insulator?
Is Lu2MgSe4 thermodynamically stable?
What is the crystal structure of Lu2MgSe4?
How many polymorphs of Lu2MgSe4 are known?
What elements does Lu2MgSe4 contain?
Where does the data for Lu2MgSe4 come from?
How It Compares
As a stable ternary selenide, Lu2MgSe4 occupies a distinct position within the broader landscape of rare-earth chalcogenides. It serves as a representative example of how combining rare-earth elements with alkaline earth metals can yield stable, semiconducting frameworks that are highly sought after for their potential in optoelectronic and sensing applications.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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