Rb3MgH5
This compound is a complex metal hydride consisting of rubidium, magnesium, and hydrogen. It is primarily studied in the field of materials science for its potential role in hydrogen storage technologies.
Overview
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.
3.05–3.34 eV
Range across DFT structures
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.
0.008 eV/atom
Best (lowest) across sources
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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 2 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P4/ncc (No. 130) | tetragonal | 3.34 | 0.0078 | -2.678 | 2.36 |
| I4/mcm (No. 140) | tetragonal | 3.05 | 0.0078 | -2.678 | 2.39 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 2.39 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 2.41 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 2.46 |
Uses
Applications
Where Rb3MgH5 is used.
Hydrogen storage researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about Rb3MgH5, answered from cross-validated data.
What is Rb3MgH5?
This compound is a complex metal hydride consisting of rubidium, magnesium, and hydrogen. It is primarily studied in the field of materials science for its potential role in hydrogen storage technologies.
More questions
What is Rb3MgH5 used for?
Rb3MgH5 is used in hydrogen storage research and solid-state chemistry studies.
What is the band gap of Rb3MgH5?
Rb3MgH5 has a DFT-computed band gap of 3.05–3.34 eV across 6 reported structures.
Is Rb3MgH5 a metal, semiconductor, or insulator?
With a wide band gap up to 3.34 eV it is an insulator / wide-band-gap material.
Is Rb3MgH5 thermodynamically stable?
Rb3MgH5 has a lowest energy above hull of 0.008 eV/atom (near hull (likely stable)).
What is the crystal structure of Rb3MgH5?
The lowest-energy reported polymorph of Rb3MgH5 is tetragonal symmetry, space group P4/ncc (No. 130).
What is the density of Rb3MgH5?
The computed density of the ground-state structure of Rb3MgH5 is 2.36 g/cm³.
How many polymorphs of Rb3MgH5 are known?
6 structures of Rb3MgH5 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Rb3MgH5 contain?
Rb3MgH5 contains H, Mg, and Rb (3 elements).
Where does the data for Rb3MgH5 come from?
Rb3MgH5 data is cross-referenced from materials_project, jarvis, mpaloe.
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Related Compounds
Other Hydrogen Storage Hydrides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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