Br12H24N8Sc4
Br12H24N8Sc4 is a stable, insulating complex hydride containing scandium, nitrogen, and bromine, investigated for its potential role in hydrogen storage technologies.
About Br12H24N8Sc4
Br12H24N8Sc4 is a complex, wide-band-gap insulating hydride that occupies a stable position on the convex hull. Its structural arrangement, involving scandium, nitrogen, and bromine, highlights the potential for intricate coordination environments in hydrogen-rich materials.
This compound represents an intriguing candidate for hydrogen storage research, where its thermodynamic stability is a critical factor. By leveraging its unique electronic character, researchers investigate how such complex hydrides can facilitate efficient hydrogen release and uptake cycles in energy storage systems.
Key Properties
Cross-validated computational properties for Br12H24N8Sc4, 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 Br12H24N8Sc4, 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-1 (No. 2) | triclinic | 3.08 | 0.0000 | -5.104 | 2.67 |
| P-1 (No. 2) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.41 |
Applications
Where Br12H24N8Sc4 is used.
Frequently Asked Questions
Common questions about Br12H24N8Sc4, answered from cross-validated data.
What is Br12H24N8Sc4?
Br12H24N8Sc4 is a stable, insulating complex hydride containing scandium, nitrogen, and bromine, investigated for its potential role in hydrogen storage technologies.
What is Br12H24N8Sc4 used for?
What is the band gap of Br12H24N8Sc4?
Is Br12H24N8Sc4 a metal, semiconductor, or insulator?
Is Br12H24N8Sc4 thermodynamically stable?
What is the crystal structure of Br12H24N8Sc4?
What is the density of Br12H24N8Sc4?
How many polymorphs of Br12H24N8Sc4 are known?
What elements does Br12H24N8Sc4 contain?
Where does the data for Br12H24N8Sc4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike simple binary hydrides such as LiH or MgH2, which are characterized by relatively straightforward ionic or covalent bonding, Br12H24N8Sc4 features a more complex polyatomic framework. While traditional hydrides like AlH3 are often pursued for their high hydrogen density, this scandium-based complex offers a distinct structural stability profile that differentiates it from the more reactive or volatile members of the hydrogen storage class.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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