MgS
Magnesium sulfide
Magnesium sulfide is a stable, wide-gap insulating binary compound composed of magnesium and sulfur.
About Magnesium sulfide
Magnesium sulfide is a binary inorganic compound that exists as a thermodynamically stable phase. Due to its wide-gap insulating electronic character, it serves as a fundamental material for investigating the behavior of alkaline earth chalcogenides in solid-state chemistry. Its structural reliability is evidenced by its presence on the convex hull, making it a robust subject for theoretical and experimental studies. The compound is frequently utilized in research contexts to understand ionic bonding and lattice dynamics in simple binary systems. Beyond its fundamental scientific value, it is explored for its potential in specialized electronic and optical applications where insulating properties are required.
Key Properties
Cross-validated computational properties for Magnesium sulfide, aggregated across 6 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 MgS. 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 MgS, 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. |
|---|---|---|---|---|---|
| — | — | 2.85 | 0.0000 | -1.580 | — |
| Fm-3m (No. 225) | cubic | 2.81 | 0.0000 | -1.645 | — |
| Fm-3m (No. 225) | cubic | 2.76 | 0.0000 | -4.546 | 2.65 |
| — | — | 2.95 | 0.0001 | -1.580 | — |
| — | — | 2.82 | 0.0002 | -1.579 | — |
| — | — | 2.79 | 0.0002 | -1.579 | — |
| — | — | 2.82 | 0.0002 | -1.579 | — |
| — | — | 2.84 | 0.0003 | -1.579 | — |
| — | — | 2.88 | 0.0004 | -1.579 | — |
| — | — | 2.88 | 0.0004 | -1.579 | — |
| — | — | 3.55 | 0.0021 | -1.578 | — |
| I4/mmm (No. 139) | tetragonal | 2.79 | 0.0102 | -1.635 | — |
Applications
Where Magnesium sulfide is used.
Frequently Asked Questions
Common questions about Magnesium sulfide, answered from cross-validated data.
What is MgS?
Magnesium sulfide is a stable, wide-gap insulating binary compound composed of magnesium and sulfur.
What is MgS used for?
What is the band gap of MgS?
Is MgS a metal, semiconductor, or insulator?
Is MgS thermodynamically stable?
What is the crystal structure of MgS?
How many polymorphs of MgS are known?
What elements does MgS contain?
Where does the data for MgS come from?
How It Compares
As a fundamental binary chalcogenide, magnesium sulfide serves as a primary reference point for understanding the structural and electronic trends within the alkaline earth metal sulfide family, providing a baseline for comparing the stability and insulating behavior of similar binary materials.
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)
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