MgS2
MgS2 is a thermodynamically stable semiconducting compound composed of magnesium and sulfur.
About MgS2
MgS2 is a thermodynamically stable magnesium sulfide compound that exists on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers unique electronic properties that distinguish it from simpler binary sulfides. Its high degree of structural diversity, evidenced by numerous reported configurations, makes it a subject of interest for fundamental materials research. The compound represents a stable phase within the magnesium-sulfur system, providing a foundation for exploring complex chalcogenide chemistry. Its potential utility stems from its ability to maintain stability while offering tunable electronic characteristics suitable for specialized technological applications.
Key Properties
Cross-validated computational properties for MgS2, 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 MgS2. 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 MgS2, 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. |
|---|---|---|---|---|---|
| — | — | 2.42 | 0.0000 | -1.123 | — |
| R-3m (No. 166) | trigonal | 1.40 | 0.0000 | -4.456 | 2.39 |
| Cmc21 (No. 36) | orthorhombic | 1.41 | 0.0049 | -4.451 | 2.39 |
| — | — | 0.98 | 0.0948 | -1.028 | — |
| — | — | 1.01 | 0.0996 | -1.023 | — |
| P63/mmc (No. 194) | hexagonal | 0.91 | 0.1001 | -1.002 | — |
| R-3m (No. 166) | trigonal | 0.95 | 0.1088 | -0.994 | — |
| — | — | 1.74 | 0.1266 | -0.996 | — |
| — | — | 1.07 | 0.2797 | -0.843 | — |
| — | — | 0.00 | 0.2856 | -0.837 | — |
| — | — | 0.00 | 0.3458 | -0.777 | — |
| — | — | 0.00 | 0.3563 | -0.767 | — |
Applications
Where MgS2 is used.
Frequently Asked Questions
Common questions about MgS2, answered from cross-validated data.
What is MgS2?
MgS2 is a thermodynamically stable semiconducting compound composed of magnesium and sulfur.
What is MgS2 used for?
What is the band gap of MgS2?
Is MgS2 a metal, semiconductor, or insulator?
Is MgS2 thermodynamically stable?
What is the crystal structure of MgS2?
What is the density of MgS2?
How many polymorphs of MgS2 are known?
What elements does MgS2 contain?
Where does the data for MgS2 come from?
How It Compares
As a thermodynamically stable phase, MgS2 serves as a critical reference point for understanding the behavior of magnesium-based chalcogenides. Without other direct siblings in this specific class, it stands as a primary example of how magnesium and sulfur can organize into complex, stable semiconducting architectures.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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