MgH2SO5
MgH2SO5 is a stable, wide-gap insulating compound composed of magnesium, sulfur, oxygen, and hydrogen.
About MgH2SO5
MgH2SO5 is a thermodynamically stable inorganic compound characterized by its insulating electronic nature. As a member of the magnesium-sulfur-oxygen-hydrogen system, it maintains a robust structural framework that sits on the convex hull, indicating significant stability under standard conditions.
This material is primarily of interest for fundamental research into complex hydrated sulfates. Its wide-gap electronic profile suggests potential utility in applications where electrical insulation is required, making it a subject of interest for structural characterization and materials modeling.
Key Properties
Cross-validated computational properties for MgH2SO5, 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 MgH2SO5. 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 MgH2SO5, 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. |
|---|---|---|---|---|---|
| — | — | 6.03 | 0.0000 | -1.939 | — |
| C2/c (No. 15) | monoclinic | 5.99 | 0.0000 | -1.746 | — |
| C2/c (No. 15) | monoclinic | 5.50 | 0.0000 | -6.199 | 2.61 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.60 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.52 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.48 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.58 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.58 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.58 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.58 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.61 |
| C2/c (No. 15) | monoclinic | — | — | — | 2.58 |
Applications
Where MgH2SO5 is used.
Frequently Asked Questions
Common questions about MgH2SO5, answered from cross-validated data.
What is MgH2SO5?
MgH2SO5 is a stable, wide-gap insulating compound composed of magnesium, sulfur, oxygen, and hydrogen.
What is MgH2SO5 used for?
What is the band gap of MgH2SO5?
Is MgH2SO5 a metal, semiconductor, or insulator?
Is MgH2SO5 thermodynamically stable?
What is the crystal structure of MgH2SO5?
How many polymorphs of MgH2SO5 are known?
What elements does MgH2SO5 contain?
Where does the data for MgH2SO5 come from?
How It Compares
As a unique inorganic phase, MgH2SO5 represents a distinct structural arrangement within its chemical system. Unlike more common binary sulfates, this compound incorporates hydrogen in a stable configuration, marking it as a specialized material that warrants further investigation into its chemical behavior and potential for advanced synthesis.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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