H14Mg6Tc2
H14Mg6Tc2 is a thermodynamically stable, semiconducting complex hydride designed for hydrogen storage applications.
About H14Mg6Tc2
H14Mg6Tc2 is a complex hydride belonging to the class of hydrogen storage materials. As a thermodynamically stable compound residing on the convex hull, it represents a significant candidate for solid-state hydrogen containment due to its robust structural integrity.
The material exhibits semiconducting electronic character, which distinguishes its charge transport behavior from typical metallic or insulating hydrides. This electronic profile is essential for understanding how the compound interacts with hydrogen during absorption and desorption cycles in advanced energy storage applications.
Key Properties
Cross-validated computational properties for H14Mg6Tc2, 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 H14Mg6Tc2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 2.61 | 0.0000 | -3.927 | 2.82 |
| — | — | — | — | — | 3.18 |
| P63/mmc (No. 194) | — | — | — | — | — |
Applications
Where H14Mg6Tc2 is used.
Frequently Asked Questions
Common questions about H14Mg6Tc2, answered from cross-validated data.
What is H14Mg6Tc2?
H14Mg6Tc2 is a thermodynamically stable, semiconducting complex hydride designed for hydrogen storage applications.
What is H14Mg6Tc2 used for?
What is the band gap of H14Mg6Tc2?
Is H14Mg6Tc2 a metal, semiconductor, or insulator?
Is H14Mg6Tc2 thermodynamically stable?
What is the crystal structure of H14Mg6Tc2?
What is the density of H14Mg6Tc2?
How many polymorphs of H14Mg6Tc2 are known?
What elements does H14Mg6Tc2 contain?
Where does the data for H14Mg6Tc2 come from?
How It Compares
Within the hydrogen storage hydrides class.
Within the diverse family of hydrogen storage hydrides, H14Mg6Tc2 occupies a specialized niche compared to simpler binary hydrides like MgH2 or LiH. While MgH2 is a foundational benchmark for storage capacity, the inclusion of transition metal components in H14Mg6Tc2 allows for more complex electronic tuning, positioning it as a sophisticated alternative to the more conventional alkaline earth hydrides like 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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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