MgS
Magnesium sulfide · Magnesium monosulfide
Magnesium sulfide is an inorganic compound that appears as a white or reddish-brown crystalline powder. It is primarily utilized in metallurgical processes and as a component in specialized semiconductor research.
MgS
Overview
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.
2.76–3.37 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
203
6 databases, 36 space groups
Validation
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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.76 | 0.0000 | -4.546 | 2.65 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0250 | -4.521 | 2.06 |
| F-43m (No. 216) | cubic | 3.37 | 0.0343 | -4.512 | 2.06 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 2.37 |
| P63mc (No. 186) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.32 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.34 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.45 |
| Fm-3m (No. 225) | Cubic | — | — | — | 2.62 |
| Fm-3m (No. 225) | Cubic | — | — | — | 2.66 |
| Fm-3m (No. 225) | Cubic | — | — | — | 2.65 |
Uses
Applications
Where Magnesium sulfide is used.
Metallurgical desulfurizationSemiconductor material researchChemical synthesis intermediate
Reference
Frequently Asked Questions
Common questions about Magnesium sulfide, answered from cross-validated data.
What is MgS?
Magnesium sulfide is an inorganic compound that appears as a white or reddish-brown crystalline powder. It is primarily utilized in metallurgical processes and as a component in specialized semiconductor research.
More questions
What is MgS used for?
Magnesium sulfide (MgS) is used in metallurgical desulfurization, semiconductor material research, and chemical synthesis intermediate.
What is the band gap of MgS?
Magnesium sulfide (MgS) has a DFT-computed band gap of 2.76–3.37 eV across 203 reported structures.
Is MgS a metal, semiconductor, or insulator?
With a wide band gap up to 3.37 eV it is an insulator / wide-band-gap material.
Is MgS thermodynamically stable?
Yes — Magnesium sulfide (MgS) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of MgS?
The lowest-energy reported polymorph of Magnesium sulfide (MgS) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of MgS?
The computed density of the ground-state structure of Magnesium sulfide (MgS) is 2.65 g/cm³.
How many polymorphs of MgS are known?
203 structures of MgS are reported across 6 databases, spanning 36 distinct space groups.
What elements does MgS contain?
Magnesium sulfide (MgS) contains Mg and S (2 elements).
Where does the data for MgS come from?
MgS data is cross-referenced from materials_project, mpaloe, jarvis, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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