MgO3S
MgO3S is a metastable, wide-band-gap insulating compound used in specialized materials research.
About MgO3S
MgO3S is an insulating, wide-band-gap compound that exists in a metastable state. Its electronic structure suggests potential utility in specialized dielectric applications where specific insulating characteristics are required for device performance. Given its status as a metastable material, researchers study MgO3S to understand its structural formation and stability limits. It represents a niche area of inorganic chemistry where phase control is essential for determining its functional utility in advanced material systems.
Key Properties
Cross-validated computational properties for MgO3S, aggregated across 3 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 MgO3S. 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 MgO3S, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 5.01 | 0.0484 | -6.406 | 2.84 |
| P21/c (No. 14) | monoclinic | 4.92 | 0.0574 | -6.397 | 2.71 |
| P21/c (No. 14) | monoclinic | 5.08 | 0.0734 | -6.380 | 2.79 |
| No. 0 | unknown | — | — | — | 0.64 |
| No. 0 | unknown | — | — | — | 0.64 |
| No. 0 | unknown | — | — | — | 0.63 |
| — | — | — | — | — | 2.54 |
Applications
Where MgO3S is used.
Frequently Asked Questions
Common questions about MgO3S, answered from cross-validated data.
What is MgO3S?
MgO3S is a metastable, wide-band-gap insulating compound used in specialized materials research.
What is MgO3S used for?
What is the band gap of MgO3S?
Is MgO3S a metal, semiconductor, or insulator?
Is MgO3S thermodynamically stable?
What is the crystal structure of MgO3S?
What is the density of MgO3S?
How many polymorphs of MgO3S are known?
What elements does MgO3S contain?
Where does the data for MgO3S come from?
How It Compares
As a unique inorganic compound, MgO3S occupies a specialized position within its chemical space. Unlike more common, highly stable oxides or sulfates, its metastable nature makes it a subject of focused study for researchers interested in exploring unconventional phase stability and electronic behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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