Mg2H2O3
Mg2H2O3 is a wide-band-gap insulating inorganic compound that is considered thermodynamically stable and potentially synthesizable.
About Mg2H2O3
Mg2H2O3 is a wide-band-gap insulating material that exists as a complex combination of magnesium, hydrogen, and oxygen. Its electronic character defines it as a robust insulator, making it a distinct candidate for specialized solid-state applications where electrical conductivity must be strictly limited.
As a near-hull compound, it occupies a favorable position in the thermodynamic landscape, suggesting that it is likely synthesizable under the right laboratory conditions. Its presence across multiple structural databases highlights its significance as an emerging material in the study of inorganic hydride-oxide frameworks.
Key Properties
Cross-validated computational properties for Mg2H2O3, 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 Mg2H2O3. 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 Mg2H2O3, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 3.57 | 0.0202 | -5.835 | 2.77 |
| P-3m1 (No. 164) | trigonal | 4.07 | 0.0307 | -2.156 | — |
| — | — | 2.77 | 0.7619 | -1.445 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.58 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.65 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.71 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.61 |
Applications
Where Mg2H2O3 is used.
Frequently Asked Questions
Common questions about Mg2H2O3, answered from cross-validated data.
What is Mg2H2O3?
Mg2H2O3 is a wide-band-gap insulating inorganic compound that is considered thermodynamically stable and potentially synthesizable.
What is Mg2H2O3 used for?
What is the band gap of Mg2H2O3?
Is Mg2H2O3 a metal, semiconductor, or insulator?
Is Mg2H2O3 thermodynamically stable?
What is the crystal structure of Mg2H2O3?
What is the density of Mg2H2O3?
How many polymorphs of Mg2H2O3 are known?
What elements does Mg2H2O3 contain?
Where does the data for Mg2H2O3 come from?
How It Compares
As a unique inorganic compound, Mg2H2O3 represents a specialized niche within materials science. Because it does not belong to a broad, well-defined family of similar compounds in this context, it serves as a primary example of how magnesium-based systems can be tuned to achieve insulating properties through specific hydrogen and oxygen coordination.
Data sources & attribution
- 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)
- 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)
- 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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