CaAlSiO5
CaAlSiO5 is a metastable semiconducting aluminosilicate compound used primarily in foundational materials research.
About CaAlSiO5
CaAlSiO5 is a semiconducting aluminosilicate that exists as a metastable phase within the broader family of complex framework silicates. Its unique atomic arrangement reflects the intricate interplay between calcium, aluminum, silicon, and oxygen, making it a subject of interest for structural studies in mineralogy and materials science.
Due to its metastable nature, this compound offers researchers a distinct window into the kinetic pathways of silicate formation. It is primarily studied for its electronic character and structural versatility, providing valuable insights into how framework modifications influence the physical properties of aluminosilicate materials.
Key Properties
Cross-validated computational properties for CaAlSiO5, 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.
Reported Structures
Lowest-energy structures reported for CaAlSiO5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.32 | 0.0618 | -7.658 | 3.20 |
| No. 0 | unknown | — | — | — | 0.42 |
| No. 0 | unknown | — | — | — | 0.44 |
| No. 0 | unknown | — | — | — | 0.43 |
| No. 0 | unknown | — | — | — | 0.46 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.20 |
| No. 0 | unknown | — | — | — | 0.42 |
| No. 0 | unknown | — | — | — | 0.43 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.37 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.29 |
| C2/c (No. 15) | — | — | — | — | — |
Applications
Where CaAlSiO5 is used.
Frequently Asked Questions
Common questions about CaAlSiO5, answered from cross-validated data.
What is CaAlSiO5?
CaAlSiO5 is a metastable semiconducting aluminosilicate compound used primarily in foundational materials research.
What is CaAlSiO5 used for?
What is the band gap of CaAlSiO5?
Is CaAlSiO5 a metal, semiconductor, or insulator?
Is CaAlSiO5 thermodynamically stable?
What is the crystal structure of CaAlSiO5?
What is the density of CaAlSiO5?
How many polymorphs of CaAlSiO5 are known?
What elements does CaAlSiO5 contain?
Where does the data for CaAlSiO5 come from?
How It Compares
Within the aluminosilicates and zeolite frameworks class.
Within the diverse class of aluminosilicates, CaAlSiO5 occupies a specialized niche compared to more common framework structures like NaAlSi3O8 or the highly stable Al2SiO5 polymorphs. While many of its siblings, such as the melilite-group Sr2Al2SiO7 or the dense Al2SiO5, exhibit well-defined thermodynamic stability ranges, CaAlSiO5 is distinguished by its metastable character, marking it as a structurally intriguing outlier in the landscape of calcium-bearing silicates.
Related Compounds
Other Aluminosilicates and Zeolite Frameworks 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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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