MgH2SO5
This compound is a magnesium-based salt containing sulfur and oxygen. It is primarily studied in the context of inorganic chemistry research and specialized chemical synthesis.
HMgOS
Overview
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.
5.50 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 1 space group
Crystallography
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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 5.50 | 0.0000 | -6.199 | 2.61 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.48 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.61 |
| C2/c (No. 15) | Monoclinic | — | — | — | 2.52 |
Uses
Applications
Where MgH2SO5 is used.
Chemical researchLaboratory synthesis
Reference
Frequently Asked Questions
Common questions about MgH2SO5, answered from cross-validated data.
What is MgH2SO5?
This compound is a magnesium-based salt containing sulfur and oxygen. It is primarily studied in the context of inorganic chemistry research and specialized chemical synthesis.
More questions
What is MgH2SO5 used for?
MgH2SO5 is used in chemical research and laboratory synthesis.
What is the band gap of MgH2SO5?
MgH2SO5 has a DFT-computed band gap of 5.50 eV across 5 reported structures.
Is MgH2SO5 a metal, semiconductor, or insulator?
With a wide band gap up to 5.50 eV it is an insulator / wide-band-gap material.
Is MgH2SO5 thermodynamically stable?
Yes — MgH2SO5 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of MgH2SO5?
The lowest-energy reported polymorph of MgH2SO5 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of MgH2SO5?
The computed density of the ground-state structure of MgH2SO5 is 2.61 g/cm³.
How many polymorphs of MgH2SO5 are known?
5 structures of MgH2SO5 are reported across 3 databases, spanning 1 distinct space group.
What elements does MgH2SO5 contain?
MgH2SO5 contains H, Mg, O, and S (4 elements).
Where does the data for MgH2SO5 come from?
MgH2SO5 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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