MgSe2
Magnesium diselenide is a stable semiconducting material formed from magnesium and selenium.
About MgSe2
Magnesium diselenide is a semiconducting binary compound composed of magnesium and selenium. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural configuration within its chemical system.
Its electronic character makes it an interesting subject for investigation in materials science. The compound is supported by a significant body of structural data, reflecting its importance in understanding magnesium-chalcogenide interactions.
Key Properties
Cross-validated computational properties for MgSe2, aggregated across 5 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 MgSe2. 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 MgSe2, 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. |
|---|---|---|---|---|---|
| Pa-3 (No. 205) | cubic | 1.97 | 0.0000 | -4.007 | 4.49 |
| Pa-3 (No. 205) | cubic | 1.64 | 0.0000 | -0.938 | — |
| Pa-3 (No. 205) | cubic | 1.64 | 0.0000 | -0.939 | — |
| — | — | 1.77 | 0.0074 | -0.838 | — |
| — | — | 1.09 | 0.0436 | -0.802 | — |
| — | — | 0.00 | 0.1006 | -0.745 | — |
| — | — | 1.01 | 0.1125 | -0.733 | — |
| C2/m (No. 12) | monoclinic | 0.20 | 0.1167 | -0.822 | — |
| C2/m (No. 12) | monoclinic | 0.12 | 0.1190 | -0.820 | — |
| — | — | 0.00 | 0.1512 | -0.694 | — |
| — | — | 0.00 | 0.2408 | -0.604 | — |
| — | — | 0.00 | 0.2489 | -0.596 | — |
Applications
Where MgSe2 is used.
Frequently Asked Questions
Common questions about MgSe2, answered from cross-validated data.
What is MgSe2?
Magnesium diselenide is a stable semiconducting material formed from magnesium and selenium.
What is MgSe2 used for?
What is the band gap of MgSe2?
Is MgSe2 a metal, semiconductor, or insulator?
Is MgSe2 thermodynamically stable?
What is the crystal structure of MgSe2?
What is the density of MgSe2?
How many polymorphs of MgSe2 are known?
What elements does MgSe2 contain?
Where does the data for MgSe2 come from?
How It Compares
As a distinct binary phase, magnesium diselenide serves as a fundamental reference point for studying magnesium-based chalcogenides. It occupies a stable position in the phase space, providing a baseline for comparing the electronic and structural trends of similar alkaline earth metal selenides.
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)
- 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)
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