CaClH
CaClH is a thermodynamically stable, insulating hydride material investigated for its potential utility in hydrogen storage applications.
About CaClH
CaClH is a thermodynamically stable hydride that sits on the convex hull, indicating a highly favorable energetic state among hydrogen-bearing materials. As a wide-gap insulator, it possesses distinct electronic properties that differentiate it from metallic or semi-metallic storage candidates.
This compound is of significant interest in the field of hydrogen storage, where its structural integrity and stability are key factors for potential deployment. With multiple reported structures, it remains a subject of investigation for its capacity to hold and release hydrogen efficiently in specialized applications.
Key Properties
Cross-validated computational properties for CaClH, aggregated across 4 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 CaClH. 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 CaClH, 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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 3.84 | 0.0000 | -4.173 | 2.53 |
| No. 0 | unknown | — | — | — | 1.25 |
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| P4/nmm (No. 129) | — | — | — | — | — |
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Applications
Where CaClH is used.
Frequently Asked Questions
Common questions about CaClH, answered from cross-validated data.
What is CaClH?
CaClH is a thermodynamically stable, insulating hydride material investigated for its potential utility in hydrogen storage applications.
What is CaClH used for?
What is the band gap of CaClH?
Is CaClH a metal, semiconductor, or insulator?
Is CaClH thermodynamically stable?
What is the crystal structure of CaClH?
What is the density of CaClH?
How many polymorphs of CaClH are known?
What elements does CaClH contain?
Where does the data for CaClH come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike high-capacity light-metal hydrides such as LiH or MgH2, which are frequently studied for their gravimetric density, CaClH offers a different structural profile within the class of hydrogen storage materials. While compounds like AlH3 or NaBH4 are often prioritized for their high hydrogen content, CaClH is distinguished by its thermodynamic stability, providing a robust framework that contrasts with the more reactive or volatile members of the hydride family.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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