MgSe
magnesium selenide
Magnesium selenide is a thermodynamically stable semiconductor compound composed of magnesium and selenium.
About magnesium selenide
Magnesium selenide is a binary inorganic compound that functions as a semiconductor. It is recognized for its thermodynamic stability, sitting securely on the convex hull, which indicates a robust structural configuration under standard conditions. This stability makes it a reliable subject for fundamental solid-state research and material development.
With a high volume of reported structures across major databases, this compound is a well-documented material in the field of chalcogenides. Its electronic characteristics and structural versatility provide a foundation for exploring its potential in various optoelectronic and semiconductor applications.
Key Properties
Cross-validated computational properties for magnesium selenide, 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 MgSe. 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 MgSe, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 2.58 | 0.0000 | -4.037 | 3.26 |
| F-43m (No. 216) | cubic | 2.55 | 0.0059 | -4.032 | 3.28 |
| Fm-3m (No. 225) | cubic | 1.76 | 0.0101 | -4.027 | 4.20 |
| F-43m (No. 216) | — | 2.52 | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 3.75 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.38 |
| P63mc (No. 186) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.20 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.37 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 2.66 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.99 |
Applications
Where magnesium selenide is used.
Frequently Asked Questions
Common questions about magnesium selenide, answered from cross-validated data.
What is MgSe?
Magnesium selenide is a thermodynamically stable semiconductor compound composed of magnesium and selenium.
What is MgSe used for?
What is the band gap of MgSe?
Is MgSe a metal, semiconductor, or insulator?
Is MgSe thermodynamically stable?
What is the crystal structure of MgSe?
What is the density of MgSe?
How many polymorphs of MgSe are known?
What elements does MgSe contain?
Where does the data for MgSe come from?
How It Compares
As a binary semiconductor, magnesium selenide serves as a fundamental reference point for understanding the structural and electronic behavior of alkaline earth metal chalcogenides, representing a stable and well-characterized archetype within its chemical class.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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