Rb2MgH4
Rb2MgH4 is a complex ternary metal hydride investigated for its potential role in solid-state hydrogen storage technologies.
About Rb2MgH4
Rb2MgH4 is a complex hydride belonging to the hydrogen storage class, characterized by a wide-band-gap insulating electronic structure. Its composition of rubidium, magnesium, and hydrogen positions it as a significant candidate for materials research focused on chemical energy density.
As a near-hull material, it is considered thermodynamically stable and likely synthesizable under appropriate conditions. The compound has been extensively cataloged across multiple structural databases, reflecting its importance in the study of metal hydride frameworks for potential storage solutions.
Key Properties
Cross-validated computational properties for Rb2MgH4, 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.
Reported Structures
Lowest-energy structures reported for Rb2MgH4, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 4.01 | 0.0133 | -2.747 | 2.23 |
| Cmcm (No. 63) | orthorhombic | 3.37 | 0.0830 | -2.678 | 1.74 |
| Pnma (No. 62) | orthorhombic | 3.31 | 0.0833 | -2.677 | 1.75 |
| Pnma (No. 62) | orthorhombic | 3.48 | 0.0844 | -2.676 | 1.72 |
| Pnma (No. 62) | orthorhombic | 3.34 | 0.1441 | -2.617 | 1.26 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.76 |
| Cmcm (No. 63) | — | — | — | — | — |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.75 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.73 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.76 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.73 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 1.26 |
Applications
Where Rb2MgH4 is used.
Frequently Asked Questions
Common questions about Rb2MgH4, answered from cross-validated data.
What is Rb2MgH4?
Rb2MgH4 is a complex ternary metal hydride investigated for its potential role in solid-state hydrogen storage technologies.
What is Rb2MgH4 used for?
What is the band gap of Rb2MgH4?
Is Rb2MgH4 a metal, semiconductor, or insulator?
Is Rb2MgH4 thermodynamically stable?
What is the crystal structure of Rb2MgH4?
What is the density of Rb2MgH4?
How many polymorphs of Rb2MgH4 are known?
What elements does Rb2MgH4 contain?
Where does the data for Rb2MgH4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse family of hydrogen storage hydrides, Rb2MgH4 represents a more complex ternary structure compared to simpler binary hydrides like MgH2 or LiH. While binary systems are often the primary focus for basic hydrogen uptake, Rb2MgH4 offers a distinct structural arrangement that may influence hydrogen release kinetics and thermodynamic stability differently than its simpler counterparts like CaH2 or AlH3.
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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