HCaGaSi
This compound is a complex inorganic hydride containing calcium, gallium, and silicon. It is primarily studied in the field of solid-state chemistry for its structural properties and potential behavior as a semiconductor material.
Key Properties
Cross-validated computational properties for HCaGaSi, 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 HCaGaSi, 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 | 0.21 | 0.0497 | -8.101 | 3.34 |
| — | — | — | — | — | 3.36 |
| — | — | — | — | — | 3.36 |
| No. 0 | unknown | — | — | — | 3.34 |
Applications
Where HCaGaSi is used.
Frequently Asked Questions
Common questions about HCaGaSi, answered from cross-validated data.
What is HCaGaSi?
This compound is a complex inorganic hydride containing calcium, gallium, and silicon. It is primarily studied in the field of solid-state chemistry for its structural properties and potential behavior as a semiconductor material.
What is HCaGaSi used for?
What is the band gap of HCaGaSi?
Is HCaGaSi a metal, semiconductor, or insulator?
Is HCaGaSi thermodynamically stable?
What is the crystal structure of HCaGaSi?
What is the density of HCaGaSi?
How many polymorphs of HCaGaSi are known?
What elements does HCaGaSi contain?
Where does the data for HCaGaSi come from?
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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