CaSi
calcium silicide · calcium monosilicide
CaSi is a stable metallic compound of calcium and silicon that is primarily investigated for its potential as a high-capacity anode material in energy storage devices.
About calcium silicide
CaSi is a metallic intermetallic compound composed of calcium and silicon. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the broader family of silicon-based materials used for electrochemical applications.
Its metallic character distinguishes it from many semiconductor-based silicides, making it a subject of significant interest for researchers investigating high-performance anode materials. The compound is well-documented in structural databases, reflecting its importance in materials science and solid-state chemistry.
Key Properties
Cross-validated computational properties for calcium silicide, aggregated across 6 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 CaSi. 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 CaSi, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -8.507 | 2.38 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.605 | — |
| — | — | 0.00 | 0.0000 | -0.550 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.605 | — |
| — | — | 0.00 | 0.2509 | -0.299 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2561 | -8.251 | 2.19 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.2717 | -0.333 | — |
| — | — | 0.00 | 0.2788 | -0.272 | — |
| — | — | 0.00 | 0.3221 | -0.228 | — |
| — | — | 0.00 | 0.4873 | -0.063 | — |
| — | — | 0.00 | 0.4993 | -0.051 | — |
| — | — | 0.00 | 0.7542 | 0.204 | — |
Applications
Where calcium silicide is used.
Frequently Asked Questions
Common questions about calcium silicide, answered from cross-validated data.
What is CaSi?
CaSi is a stable metallic compound of calcium and silicon that is primarily investigated for its potential as a high-capacity anode material in energy storage devices.
What is CaSi used for?
What is the band gap of CaSi?
Is CaSi a metal, semiconductor, or insulator?
Is CaSi thermodynamically stable?
What is the crystal structure of CaSi?
What is the density of CaSi?
How many polymorphs of CaSi are known?
What elements does CaSi contain?
Where does the data for CaSi come from?
How It Compares
Within the silicon anode materials class.
Unlike the semiconducting BaSi2 or the elemental Si, CaSi exhibits distinct metallic behavior that influences its electrochemical performance. It serves as a stable alternative to other silicides like Mg2Si or FeSi, offering a unique structural framework for ion transport and structural integrity during cycling.
Related Compounds
Other Silicon Anode Materials 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.
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