Rb3MgH5
Rb3MgH5 is a complex insulating hydride material investigated for its potential role in advanced hydrogen storage applications.
About Rb3MgH5
Rb3MgH5 is a complex hydride belonging to the class of hydrogen storage materials. As a wide-band-gap insulator, it exhibits distinct electronic properties that differentiate it from simpler metallic or covalent hydrides, making it a subject of interest for fundamental solid-state chemistry research.
This compound is considered near-hull in terms of thermodynamic stability, suggesting it is a viable candidate for experimental synthesis. Its role in the field is primarily focused on understanding how alkali and alkaline-earth elements can be combined to optimize hydrogen density and release characteristics for future storage technologies.
Key Properties
Cross-validated computational properties for Rb3MgH5, 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 Rb3MgH5. 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 Rb3MgH5, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 3.13 | 0.0069 | -0.332 | — |
| P4/ncc (No. 130) | tetragonal | 3.09 | 0.0078 | -2.678 | 2.36 |
| I4/mcm (No. 140) | tetragonal | 3.05 | 0.0078 | -2.678 | 2.39 |
| — | — | 3.12 | 0.0116 | -0.199 | — |
| — | — | 3.13 | 0.0120 | -0.199 | — |
| P4/ncc (No. 130) | tetragonal | — | — | — | 2.37 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 2.41 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 2.39 |
| I4/mcm (No. 140) | tetragonal | — | — | — | 2.46 |
Applications
Where Rb3MgH5 is used.
Frequently Asked Questions
Common questions about Rb3MgH5, answered from cross-validated data.
What is Rb3MgH5?
Rb3MgH5 is a complex insulating hydride material investigated for its potential role in advanced hydrogen storage applications.
What is Rb3MgH5 used for?
What is the band gap of Rb3MgH5?
Is Rb3MgH5 a metal, semiconductor, or insulator?
Is Rb3MgH5 thermodynamically stable?
What is the crystal structure of Rb3MgH5?
What is the density of Rb3MgH5?
How many polymorphs of Rb3MgH5 are known?
What elements does Rb3MgH5 contain?
Where does the data for Rb3MgH5 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse landscape of hydrogen storage hydrides, Rb3MgH5 represents a more complex structural arrangement compared to binary systems like MgH2 or LiH. While simple hydrides like MgH2 are well-established benchmarks for hydrogen capacity, Rb3MgH5 offers a unique chemical environment that may provide different kinetic or thermodynamic pathways for hydrogen uptake and release.
Related Compounds
Other Hydrogen Storage Hydrides in the database.
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)
- 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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