MgH12SO9
MgH12SO9 is a wide-gap insulating inorganic compound that is theoretically stable enough to be a target for laboratory synthesis.
About MgH12SO9
MgH12SO9 is a complex inorganic compound characterized by its wide-gap insulating electronic structure. Its composition suggests a unique arrangement of hydrogen, magnesium, sulfur, and oxygen, positioning it as a material of interest for fundamental structural research.
Due to its position near the thermodynamic hull, this compound is considered a strong candidate for experimental synthesis. The presence of multiple reported structural configurations across databases highlights its significance as a subject for ongoing materials discovery and characterization efforts.
Key Properties
Cross-validated computational properties for MgH12SO9, 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 MgH12SO9. 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 MgH12SO9, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 5.28 | 0.0048 | -1.234 | — |
| — | — | 5.66 | 0.0133 | -1.405 | — |
| R3 (No. 146) | trigonal | 4.96 | 0.0177 | -5.458 | 1.78 |
| P1 (No. 1) | triclinic | 3.67 | 0.3066 | -5.169 | 1.00 |
| P1 (No. 1) | triclinic | 3.83 | 0.3108 | -5.165 | 1.87 |
| R3 (No. 146) | trigonal | — | — | — | 1.73 |
| R3 (No. 146) | trigonal | — | — | — | 1.74 |
| R3 (No. 146) | trigonal | — | — | — | 1.74 |
| R3 (No. 146) | trigonal | — | — | — | 1.74 |
| R3 (No. 146) | trigonal | — | — | — | 1.72 |
| R3 (No. 146) | trigonal | — | — | — | 1.76 |
| R3 (No. 146) | trigonal | — | — | — | 1.72 |
Applications
Where MgH12SO9 is used.
Frequently Asked Questions
Common questions about MgH12SO9, answered from cross-validated data.
What is MgH12SO9?
MgH12SO9 is a wide-gap insulating inorganic compound that is theoretically stable enough to be a target for laboratory synthesis.
What is MgH12SO9 used for?
What is the band gap of MgH12SO9?
Is MgH12SO9 a metal, semiconductor, or insulator?
Is MgH12SO9 thermodynamically stable?
What is the crystal structure of MgH12SO9?
How many polymorphs of MgH12SO9 are known?
What elements does MgH12SO9 contain?
Where does the data for MgH12SO9 come from?
How It Compares
As a unique inorganic compound currently categorized without direct structural siblings in this specific dataset, MgH12SO9 serves as a distinct reference point for exploring the stability and electronic properties of complex magnesium-sulfur-oxygen-hydrogen systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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