CaHBr
CaHBr is a thermodynamically stable ternary hydride material used in the study and development of solid-state hydrogen storage technologies.
About CaHBr
CaHBr is a distinct member of the hydrogen storage hydride class, characterized by its insulating electronic structure. As a thermodynamically stable phase located on the convex hull, it represents a robust material candidate for chemical hydrogen containment and solid-state storage applications. Its structural integrity makes it a point of interest for researchers investigating stable ternary hydride systems. The material is primarily studied for its potential role in advanced energy storage technologies where stability and hydrogen density are critical factors. By leveraging its unique composition, scientists aim to optimize hydrogen release and uptake cycles in various energy-dense environments.
Key Properties
Cross-validated computational properties for CaHBr, 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 CaHBr, 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/nmm (No. 129) | tetragonal | 4.12 | 0.0000 | -3.918 | 3.30 |
| No. 0 | unknown | — | — | — | 1.71 |
| Pm (No. 6) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/nmm (No. 129) | — | — | — | — | — |
Applications
Where CaHBr is used.
Frequently Asked Questions
Common questions about CaHBr, answered from cross-validated data.
What is CaHBr?
CaHBr is a thermodynamically stable ternary hydride material used in the study and development of solid-state hydrogen storage technologies.
What is CaHBr used for?
What is the band gap of CaHBr?
Is CaHBr a metal, semiconductor, or insulator?
Is CaHBr thermodynamically stable?
What is the crystal structure of CaHBr?
What is the density of CaHBr?
How many polymorphs of CaHBr are known?
What elements does CaHBr contain?
Where does the data for CaHBr come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the broader family of hydrogen storage materials, CaHBr stands out for its ternary composition compared to binary counterparts like CaH2 or LiH. While simple hydrides such as MgH2 are widely recognized for their storage capacity, CaHBr offers a different structural landscape that complements the properties of other complex hydrides like CaClH, providing a unique chemical environment for hydrogen coordination.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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