H64B16Mg16
H64B16Mg16 is a stable, insulating magnesium borohydride complex used in the study of high-capacity hydrogen storage materials.
About H64B16Mg16
H64B16Mg16 is a complex hydride composed of magnesium, boron, and hydrogen. As a thermodynamically stable member of the hydrogen storage hydride class, it is characterized by its insulating electronic structure and potential for high-density hydrogen containment.
Its structural complexity is highlighted by its existence in multiple reported configurations, making it a subject of interest for researchers seeking materials that can efficiently store and release hydrogen. Its stability on the convex hull suggests it is a robust candidate for further experimental investigation in energy-dense storage systems.
Key Properties
Cross-validated computational properties for H64B16Mg16, aggregated across 2 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 H64B16Mg16, 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. |
|---|---|---|---|---|---|
| Ia-3d (No. 230) | cubic | 6.71 | 0.0000 | -4.181 | 0.71 |
| I-4m2 (No. 119) | tetragonal | 6.40 | 0.0039 | -4.177 | 0.70 |
| F222 (No. 22) | orthorhombic | 6.61 | 0.0041 | -4.177 | 0.72 |
| I-4m2 (No. 119) | tetragonal | 6.49 | 0.0090 | -4.172 | 0.78 |
| Pmc21 (No. 26) | orthorhombic | 6.23 | 0.0240 | -4.157 | 1.08 |
| I41/acd (No. 142) | tetragonal | 5.79 | 0.0259 | -4.155 | 1.29 |
| Fddd (No. 70) | orthorhombic | 6.19 | 0.0260 | -4.155 | 1.28 |
| I41/amd (No. 141) | tetragonal | 5.89 | 0.0271 | -4.154 | 1.27 |
| P-4n2 (No. 118) | tetragonal | 6.08 | 0.0293 | -4.152 | 1.27 |
| P42nm (No. 102) | tetragonal | 5.63 | 0.0455 | -4.136 | 1.24 |
| P-3m1 (No. 164) | trigonal | 5.72 | 0.0476 | -4.134 | 1.40 |
| Fd-3m (No. 227) | cubic | 3.82 | 0.1272 | -4.054 | 1.00 |
Applications
Where H64B16Mg16 is used.
Frequently Asked Questions
Common questions about H64B16Mg16, answered from cross-validated data.
What is H64B16Mg16?
H64B16Mg16 is a stable, insulating magnesium borohydride complex used in the study of high-capacity hydrogen storage materials.
What is H64B16Mg16 used for?
What is the band gap of H64B16Mg16?
Is H64B16Mg16 a metal, semiconductor, or insulator?
Is H64B16Mg16 thermodynamically stable?
What is the crystal structure of H64B16Mg16?
What is the density of H64B16Mg16?
How many polymorphs of H64B16Mg16 are known?
What elements does H64B16Mg16 contain?
Where does the data for H64B16Mg16 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse landscape of hydrogen storage hydrides, H64B16Mg16 occupies a unique position compared to simpler binary systems like MgH2 or LiH. While MgH2 serves as a foundational benchmark for magnesium-based storage, the inclusion of boron in H64B16Mg16 introduces a more intricate structural framework that differentiates it from the simpler, more common hydrides like AlH3 or CaH2.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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