MgH12SeO9
MgH12SeO9 is a stable, wide-band-gap insulating compound composed of magnesium, hydrogen, selenium, and oxygen.
About MgH12SeO9
MgH12SeO9 is a complex inorganic compound characterized by its wide-band-gap insulating nature. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of magnesium, hydrogen, selenium, and oxygen atoms.
Its structural integrity is supported by multiple reported configurations across various databases, highlighting its significance in fundamental materials research. This compound serves as a critical subject for understanding the interplay between its constituent elements in stable, non-conductive crystalline environments.
Key Properties
Cross-validated computational properties for MgH12SeO9, 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 MgH12SeO9. 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 MgH12SeO9, 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 | 5.12 | 0.0000 | -1.185 | — |
| R3 (No. 146) | trigonal | 5.07 | 0.0000 | -5.381 | 2.04 |
| — | — | 4.99 | 0.0000 | -1.346 | — |
| P1 (No. 1) | triclinic | 3.36 | 0.2816 | -5.099 | 1.59 |
| R3 (No. 146) | trigonal | — | — | — | 2.04 |
| R3 (No. 146) | trigonal | — | — | — | 2.11 |
| R3 (No. 146) | trigonal | — | — | — | 2.06 |
Frequently Asked Questions
Common questions about MgH12SeO9, answered from cross-validated data.
What is MgH12SeO9?
MgH12SeO9 is a stable, wide-band-gap insulating compound composed of magnesium, hydrogen, selenium, and oxygen.
What is the band gap of MgH12SeO9?
Is MgH12SeO9 a metal, semiconductor, or insulator?
Is MgH12SeO9 thermodynamically stable?
What is the crystal structure of MgH12SeO9?
How many polymorphs of MgH12SeO9 are known?
What elements does MgH12SeO9 contain?
Where does the data for MgH12SeO9 come from?
How It Compares
As a unique inorganic phase, MgH12SeO9 stands as a distinct, thermodynamically stable entity within its chemical family, offering a specialized structural arrangement that differentiates it from less stable or more conductive counterparts.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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