MgH2SeO5
MgH2SeO5 is a stable, insulating inorganic compound consisting of magnesium, hydrogen, selenium, and oxygen.
About MgH2SeO5
MgH2SeO5 is a complex inorganic compound composed of magnesium, hydrogen, selenium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within its chemical system.
Characterized as a wide-gap insulating material, this compound is of interest for fundamental studies in solid-state chemistry. Its electronic profile suggests potential utility in specialized dielectric or insulating applications where structural stability is a primary requirement.
Key Properties
Cross-validated computational properties for MgH2SeO5, 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 MgH2SeO5. 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 MgH2SeO5, 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. |
|---|---|---|---|---|---|
| — | — | 3.67 | 0.0000 | -1.546 | — |
| C2/c (No. 15) | monoclinic | 3.65 | 0.0000 | -1.374 | — |
| C2/c (No. 15) | monoclinic | 3.41 | 0.0000 | -5.769 | 3.04 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.21 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.10 |
| C2/c (No. 15) | monoclinic | — | — | — | 3.04 |
Applications
Where MgH2SeO5 is used.
Frequently Asked Questions
Common questions about MgH2SeO5, answered from cross-validated data.
What is MgH2SeO5?
MgH2SeO5 is a stable, insulating inorganic compound consisting of magnesium, hydrogen, selenium, and oxygen.
What is MgH2SeO5 used for?
What is the band gap of MgH2SeO5?
Is MgH2SeO5 a metal, semiconductor, or insulator?
Is MgH2SeO5 thermodynamically stable?
What is the crystal structure of MgH2SeO5?
How many polymorphs of MgH2SeO5 are known?
What elements does MgH2SeO5 contain?
Where does the data for MgH2SeO5 come from?
How It Compares
As a distinct phase within the magnesium-hydrogen-selenium-oxygen system, MgH2SeO5 serves as a stable reference point for understanding the bonding interactions between these elements. It occupies a unique position in the chemical landscape, providing a baseline for future explorations into more complex hydrated selenate structures.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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