CaAl2SiO6
Tschermakite · Tschermak pyroxene
CaAl2SiO6 is a stable aluminosilicate mineral belonging to the pyroxene group, commonly studied for its role in geological processes and high-pressure mineralogy.
About Tschermakite
CaAl2SiO6 is a significant member of the aluminosilicate class, characterized by its wide-gap insulating electronic structure. As a near-hull phase, it is considered thermodynamically stable and is a frequent subject of study in mineralogical and high-pressure synthesis experiments.
This compound plays a vital role in understanding the complex chemistry of the Earth's mantle and crustal evolution. Its structural flexibility and relative stability make it an essential reference point for researchers investigating the behavior of silicate frameworks under extreme geological conditions.
Key Properties
Cross-validated computational properties for Tschermakite, 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 CaAl2SiO6. 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 CaAl2SiO6, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 4.61 | 0.0168 | -7.889 | 3.32 |
| C2 (No. 5) | monoclinic | 4.54 | 0.0168 | -7.889 | 3.33 |
| P1 (No. 1) | triclinic | 4.62 | 0.0169 | -7.889 | 3.33 |
| C2 (No. 5) | monoclinic | 4.92 | 0.0221 | -3.268 | — |
| P2/c (No. 13) | monoclinic | 4.97 | 0.0227 | -3.268 | — |
| P1 (No. 1) | triclinic | 4.48 | 0.0335 | -7.873 | 3.32 |
| P1 (No. 1) | triclinic | 4.55 | 0.0337 | -7.872 | 3.32 |
| P21/c (No. 14) | monoclinic | 4.29 | 0.0492 | -7.857 | 3.31 |
| Cc (No. 9) | monoclinic | 4.60 | 0.0509 | -7.855 | 3.33 |
| Cc (No. 9) | monoclinic | 5.01 | 0.0563 | -3.234 | — |
| — | — | 5.78 | 0.0951 | -3.191 | — |
| Cc (No. 9) | monoclinic | — | — | — | 3.42 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaAl2SiO6.
Applications
Where Tschermakite is used.
Frequently Asked Questions
Common questions about Tschermakite, answered from cross-validated data.
What is CaAl2SiO6?
CaAl2SiO6 is a stable aluminosilicate mineral belonging to the pyroxene group, commonly studied for its role in geological processes and high-pressure mineralogy.
What is CaAl2SiO6 used for?
What is the band gap of CaAl2SiO6?
Is CaAl2SiO6 a metal, semiconductor, or insulator?
Is CaAl2SiO6 thermodynamically stable?
What is the crystal structure of CaAl2SiO6?
What is the density of CaAl2SiO6?
How many polymorphs of CaAl2SiO6 are known?
How is CaAl2SiO6 synthesized?
What elements does CaAl2SiO6 contain?
Where does the data for CaAl2SiO6 come from?
How It Compares
Within the aluminosilicates and zeolite frameworks class.
Within the diverse family of aluminosilicates, CaAl2SiO6 occupies a distinct niche compared to phases like Ca2Al2SiO7. While both contain calcium and aluminum, CaAl2SiO6 exhibits a pyroxene-type framework that contrasts with the melilite-group structure of its sibling, reflecting different thermodynamic pathways and pressure-temperature stability fields in natural mineral systems.
Related Compounds
Other Aluminosilicates and Zeolite Frameworks in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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