Mg1Sc1Se2
Mg1Sc1Se2 is a semiconducting ternary selenide compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
About Mg1Sc1Se2
Mg1Sc1Se2 is a ternary selenide compound characterized by its semiconducting electronic nature. Its position near the thermodynamic hull suggests it is a viable target for experimental synthesis and structural characterization.
As a material with significant structural diversity reported in computational databases, this compound serves as an important entry point for exploring the interplay between magnesium, scandium, and selenium. Its stability profile indicates potential for integration into specialized electronic or optoelectronic applications.
Key Properties
Cross-validated computational properties for Mg1Sc1Se2, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Mg1Sc1Se2, 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 | 1.09 | 0.0033 | -5.879 | 3.78 |
| Pnma (No. 62) | orthorhombic | 1.30 | 0.0538 | -5.828 | 3.78 |
| Pca21 (No. 29) | orthorhombic | 0.71 | 0.0712 | -5.811 | 4.19 |
| I-42d (No. 122) | tetragonal | 1.41 | 0.0748 | -13.785 | 3.97 |
| Pnma (No. 62) | orthorhombic | 0.92 | 0.0770 | -5.805 | 4.12 |
| I-42d (No. 122) | tetragonal | 1.43 | 0.1624 | -5.720 | 4.36 |
| P-1 (No. 2) | triclinic | 1.77 | 0.1630 | -5.719 | 3.36 |
| Pnma (No. 62) | orthorhombic | 0.94 | 0.2881 | -5.594 | 3.70 |
| C2/m (No. 12) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
Applications
Where Mg1Sc1Se2 is used.
Frequently Asked Questions
Common questions about Mg1Sc1Se2, answered from cross-validated data.
What is Mg1Sc1Se2?
Mg1Sc1Se2 is a semiconducting ternary selenide compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
What is Mg1Sc1Se2 used for?
What is the band gap of Mg1Sc1Se2?
Is Mg1Sc1Se2 a metal, semiconductor, or insulator?
Is Mg1Sc1Se2 thermodynamically stable?
What is the crystal structure of Mg1Sc1Se2?
What is the density of Mg1Sc1Se2?
How many polymorphs of Mg1Sc1Se2 are known?
What elements does Mg1Sc1Se2 contain?
Where does the data for Mg1Sc1Se2 come from?
How It Compares
As a unique ternary selenide, Mg1Sc1Se2 represents a distinct structural configuration within the broader landscape of magnesium-scandium-based chalcogenides, serving as a key reference point for future experimental exploration of this chemical space.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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