Ca1Ga1H1Sn1
Ca1Ga1H1Sn1 is a metastable, semiconducting quaternary hydride investigated for its potential role in advanced hydrogen storage technologies.
About Ca1Ga1H1Sn1
Ca1Ga1H1Sn1 is a complex quaternary hydride that functions as a semiconducting material. Its unique elemental composition makes it a subject of interest for researchers investigating novel pathways for reversible hydrogen storage and solid-state energy applications. As a metastable phase, this compound represents a specialized niche within hydride chemistry. It is primarily studied to understand how the integration of heavy elements like gallium and tin influences the structural stability and hydrogen-binding characteristics of metal hydride systems.
Key Properties
Cross-validated computational properties for Ca1Ga1H1Sn1, 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 Ca1Ga1H1Sn1, 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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 0.25 | 0.0571 | -3.521 | 4.61 |
| P3m1 (No. 156) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 4.61 |
Applications
Where Ca1Ga1H1Sn1 is used.
Frequently Asked Questions
Common questions about Ca1Ga1H1Sn1, answered from cross-validated data.
What is Ca1Ga1H1Sn1?
Ca1Ga1H1Sn1 is a metastable, semiconducting quaternary hydride investigated for its potential role in advanced hydrogen storage technologies.
What is Ca1Ga1H1Sn1 used for?
What is the band gap of Ca1Ga1H1Sn1?
Is Ca1Ga1H1Sn1 a metal, semiconductor, or insulator?
Is Ca1Ga1H1Sn1 thermodynamically stable?
What is the crystal structure of Ca1Ga1H1Sn1?
What is the density of Ca1Ga1H1Sn1?
How many polymorphs of Ca1Ga1H1Sn1 are known?
What elements does Ca1Ga1H1Sn1 contain?
Where does the data for Ca1Ga1H1Sn1 come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike the highly stable and widely utilized binary hydrides such as MgH2 or CaH2, Ca1Ga1H1Sn1 exists in a metastable state, which often presents different kinetic challenges for hydrogen release. While simple hydrides like LiH are foundational benchmarks for gravimetric density, this complex quaternary compound offers a more intricate electronic environment that may tune hydrogen interactions differently than the more conventional members of the 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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