Br12H12N4Sc4
Br12H12N4Sc4 is a thermodynamically stable, insulating complex hydride utilized in hydrogen storage research.
About Br12H12N4Sc4
Br12H12N4Sc4 is a complex hydrogen-bearing compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the hydrogen storage hydride class, it represents a specialized structural arrangement designed to manage hydrogen density and release properties effectively.
Its structural integrity, confirmed by its position on the convex hull, makes it a subject of interest for researchers investigating stable solid-state hydrogen reservoirs. The material is primarily evaluated for its potential to serve as a stable medium in advanced fuel storage and delivery systems.
Key Properties
Cross-validated computational properties for Br12H12N4Sc4, 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 Br12H12N4Sc4, 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 | 3.14 | 0.0000 | -5.076 | 2.92 |
| P-1 (No. 2) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.60 |
Applications
Where Br12H12N4Sc4 is used.
Frequently Asked Questions
Common questions about Br12H12N4Sc4, answered from cross-validated data.
What is Br12H12N4Sc4?
Br12H12N4Sc4 is a thermodynamically stable, insulating complex hydride utilized in hydrogen storage research.
What is Br12H12N4Sc4 used for?
What is the band gap of Br12H12N4Sc4?
Is Br12H12N4Sc4 a metal, semiconductor, or insulator?
Is Br12H12N4Sc4 thermodynamically stable?
What is the crystal structure of Br12H12N4Sc4?
What is the density of Br12H12N4Sc4?
How many polymorphs of Br12H12N4Sc4 are known?
What elements does Br12H12N4Sc4 contain?
Where does the data for Br12H12N4Sc4 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike simple binary hydrides such as LiH or MgH2, which rely on straightforward metal-hydrogen bonding, Br12H12N4Sc4 incorporates a more intricate coordination environment involving scandium, nitrogen, and bromine. This complexity allows it to navigate thermodynamic stability landscapes that are distinct from the more common, lighter hydrides like AlH3 or CaH2, positioning it as a specialized alternative for applications requiring higher structural complexity.
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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