As2Ca3HLi
As2Ca3HLi is a thermodynamically stable, semiconducting quaternary hydride designed for potential hydrogen storage applications.
About As2Ca3HLi
As2Ca3HLi is a complex hydride belonging to the class of hydrogen storage materials. As a semiconducting compound that resides on the convex hull, it exhibits significant thermodynamic stability, making it a subject of interest for researchers investigating stable solid-state hydrogen carriers.
This material is primarily studied for its potential in advanced energy storage systems. Its electronic character and structural composition provide a unique platform for understanding how multi-element hydrides can be engineered for efficient hydrogen management in future technological applications.
Key Properties
Cross-validated computational properties for As2Ca3HLi, 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 As2Ca3HLi. 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 As2Ca3HLi, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.44 | 0.0000 | -3.993 | 3.16 |
| Pnma (No. 62) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.80 |
Applications
Where As2Ca3HLi is used.
Frequently Asked Questions
Common questions about As2Ca3HLi, answered from cross-validated data.
What is As2Ca3HLi?
As2Ca3HLi is a thermodynamically stable, semiconducting quaternary hydride designed for potential hydrogen storage applications.
What is As2Ca3HLi used for?
What is the band gap of As2Ca3HLi?
Is As2Ca3HLi a metal, semiconductor, or insulator?
Is As2Ca3HLi thermodynamically stable?
What is the crystal structure of As2Ca3HLi?
What is the density of As2Ca3HLi?
How many polymorphs of As2Ca3HLi are known?
What elements does As2Ca3HLi contain?
Where does the data for As2Ca3HLi come from?
How It Compares
Within the hydrogen storage hydrides class.
Unlike simple binary hydrides such as LiH or CaH2, which are well-established benchmarks in the hydrogen storage field, As2Ca3HLi incorporates heavier elements like arsenic to create a more complex structural framework. While materials like MgH2 are widely recognized for their storage capacity, As2Ca3HLi offers a distinct electronic profile as a semiconductor, positioning it as a specialized candidate compared to the more conventional, insulating hydrides in this 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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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