Mg3H4O5
Mg3H4O5 is a wide-gap insulating magnesium oxide compound identified as a likely synthesizable material.
About Mg3H4O5
Mg3H4O5 is a hydrogen-bearing magnesium oxide that functions as a wide-gap insulator. Its electronic structure is characterized by a significant energy gap, typical of stable insulating oxides that do not readily conduct electricity under standard conditions.
The compound is considered thermodynamically near-hull, suggesting it is a viable candidate for synthesis in laboratory environments. It represents a specific stoichiometry within the magnesium-hydrogen-oxygen system, offering researchers a distinct structural configuration for exploring high-pressure or specialized chemical synthesis.
Key Properties
Cross-validated computational properties for Mg3H4O5, 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 Mg3H4O5. 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 Mg3H4O5, 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 | 0.0144 | -5.762 | 2.66 |
| — | — | 4.26 | 0.0172 | -2.067 | — |
| P-3m1 (No. 164) | trigonal | 4.10 | 0.0206 | -2.025 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.43 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.47 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.57 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.50 |
Applications
Where Mg3H4O5 is used.
Frequently Asked Questions
Common questions about Mg3H4O5, answered from cross-validated data.
What is Mg3H4O5?
Mg3H4O5 is a wide-gap insulating magnesium oxide compound identified as a likely synthesizable material.
What is Mg3H4O5 used for?
What is the band gap of Mg3H4O5?
Is Mg3H4O5 a metal, semiconductor, or insulator?
Is Mg3H4O5 thermodynamically stable?
What is the crystal structure of Mg3H4O5?
What is the density of Mg3H4O5?
How many polymorphs of Mg3H4O5 are known?
What elements does Mg3H4O5 contain?
Where does the data for Mg3H4O5 come from?
How It Compares
As a unique stoichiometry within the magnesium-hydrogen-oxygen system, Mg3H4O5 serves as a critical reference point for understanding the stability of hydrated magnesium oxides. It occupies a distinct space in the chemical landscape, providing a foundational example of how hydrogen can be incorporated into magnesium oxide frameworks to create stable, insulating phases.
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)
- 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)
- 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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