CaGaGeH
CaGaGeH is a thermodynamically stable, semiconducting hydride material utilized in the study of advanced hydrogen storage systems.
About CaGaGeH
CaGaGeH is a complex hydride belonging to the hydrogen storage material class. As a semiconducting compound, it offers a distinct electronic profile compared to traditional ionic hydrides, contributing to its role in specialized chemical research. Its position on the convex hull indicates that it is a thermodynamically stable phase, suggesting potential for structural integrity in material synthesis.
This material is of significant interest for its potential in hydrogen storage applications, where stability and electronic properties are critical for performance. By incorporating calcium, gallium, and germanium, it represents a multifaceted approach to hydride design, moving beyond simpler binary systems to explore more complex chemical environments.
Key Properties
Cross-validated computational properties for CaGaGeH, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaGaGeH. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CaGaGeH, 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 | 0.44 | 0.0000 | -3.733 | 4.25 |
| P3m1 (No. 156) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 4.25 |
Applications
Where CaGaGeH is used.
Frequently Asked Questions
Common questions about CaGaGeH, answered from cross-validated data.
What is CaGaGeH?
CaGaGeH is a thermodynamically stable, semiconducting hydride material utilized in the study of advanced hydrogen storage systems.
What is CaGaGeH used for?
What is the band gap of CaGaGeH?
Is CaGaGeH a metal, semiconductor, or insulator?
Is CaGaGeH thermodynamically stable?
What is the crystal structure of CaGaGeH?
What is the density of CaGaGeH?
How many polymorphs of CaGaGeH are known?
What elements does CaGaGeH contain?
Where does the data for CaGaGeH come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike simple binary hydrides such as MgH2 or LiH, which are widely utilized for their high hydrogen density, CaGaGeH incorporates heavier elements to achieve a more complex semiconducting framework. While compounds like CaH2 serve as foundational storage materials, CaGaGeH represents a more sophisticated, multi-elemental approach that balances thermodynamic stability with unique electronic characteristics.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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