Mg4H2O5
Mg4H2O5 is a wide-gap insulating magnesium compound that is theoretically predicted to be stable enough for potential laboratory synthesis.
About Mg4H2O5
Mg4H2O5 is a complex magnesium-based compound characterized by its wide-gap insulating electronic structure. Its composition of magnesium, oxygen, and hydrogen places it in a unique structural category that has garnered interest for its potential stability and synthesis pathways.
As a near-hull material, this compound is considered a promising candidate for experimental realization. Its structural properties are currently being mapped across multiple databases, highlighting its role as a subject of interest in modern materials discovery and fundamental solid-state chemistry.
Key Properties
Cross-validated computational properties for Mg4H2O5, 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 Mg4H2O5. 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 Mg4H2O5, 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. |
|---|---|---|---|---|---|
| — | — | 4.50 | 0.0131 | -2.463 | — |
| P-3m1 (No. 164) | trigonal | 4.01 | 0.0137 | -6.013 | 3.16 |
| P-3m1 (No. 164) | trigonal | 4.55 | 0.0293 | -2.466 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.99 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.01 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.15 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.07 |
Applications
Where Mg4H2O5 is used.
Frequently Asked Questions
Common questions about Mg4H2O5, answered from cross-validated data.
What is Mg4H2O5?
Mg4H2O5 is a wide-gap insulating magnesium compound that is theoretically predicted to be stable enough for potential laboratory synthesis.
What is Mg4H2O5 used for?
What is the band gap of Mg4H2O5?
Is Mg4H2O5 a metal, semiconductor, or insulator?
Is Mg4H2O5 thermodynamically stable?
What is the crystal structure of Mg4H2O5?
What is the density of Mg4H2O5?
How many polymorphs of Mg4H2O5 are known?
What elements does Mg4H2O5 contain?
Where does the data for Mg4H2O5 come from?
How It Compares
As a unique entry within its class, Mg4H2O5 serves as a foundational example of magnesium-based hydrogen-oxygen systems. It stands as a distinct structural study, providing insights into the stability of insulating compounds that do not fall into traditional, well-defined material categories.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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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