CaNa2Si
CaNa2Si is a rare, semiconducting ternary compound of calcium, sodium, and silicon that exhibits metastable characteristics.
About CaNa2Si
CaNa2Si is a ternary compound composed of calcium, sodium, and silicon. As a semiconducting material, it represents a unique combination of alkaline earth, alkali, and metalloid elements that challenges conventional bonding models in solid-state chemistry. Its electronic structure suggests potential for specialized applications in electronic or optoelectronic research.
Because this compound exists above the thermodynamic hull, it is considered metastable or unstable under standard conditions. Its existence across multiple reported structures indicates that while it may be difficult to synthesize and maintain, it remains a subject of interest for researchers investigating complex phase spaces and unconventional chemical stability.
Key Properties
Cross-validated computational properties for CaNa2Si, 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 CaNa2Si, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.15 | 0.1980 | -5.838 | 1.92 |
| — | — | — | — | — | 1.91 |
| — | — | — | — | — | 1.91 |
| F-43m (No. 216) | — | — | — | — | — |
| — | — | — | — | — | 1.91 |
Applications
Where CaNa2Si is used.
Frequently Asked Questions
Common questions about CaNa2Si, answered from cross-validated data.
What is CaNa2Si?
CaNa2Si is a rare, semiconducting ternary compound of calcium, sodium, and silicon that exhibits metastable characteristics.
What is CaNa2Si used for?
What is the band gap of CaNa2Si?
Is CaNa2Si a metal, semiconductor, or insulator?
Is CaNa2Si thermodynamically stable?
What is the crystal structure of CaNa2Si?
What is the density of CaNa2Si?
How many polymorphs of CaNa2Si are known?
What elements does CaNa2Si contain?
Where does the data for CaNa2Si come from?
How It Compares
As a unique ternary phase, CaNa2Si occupies a distinct position in materials science where its semiconducting nature sets it apart from more common binary silicides. Without direct structural siblings, it serves as an important case study for understanding how alkali and alkaline earth metals interact with silicon to form complex, non-equilibrium frameworks.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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