CeSi
CeSi is a thermodynamically stable metallic silicide compound used in the study and development of advanced silicon-based anode materials for energy storage.
About CeSi
CeSi is a metallic silicide compound that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. As a member of the silicon anode material class, its electronic character is defined by its metallic nature, which is critical for facilitating efficient electron transport in battery architectures.
The structural diversity of this compound is highlighted by its extensive documentation across multiple databases, reflecting its importance in materials science research. Its ability to maintain stability while incorporating silicon makes it a subject of interest for developing next-generation anode materials designed to improve cycle life and energy density.
Key Properties
Cross-validated computational properties for CeSi, aggregated across 5 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 CeSi. 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 CeSi, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.654 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.654 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.654 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.654 | — |
| — | — | 0.00 | 0.0000 | -0.718 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -20.556 | 5.71 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.654 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0004 | -0.654 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0005 | -0.654 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0007 | -0.654 | — |
| — | — | 0.00 | 0.0014 | -0.717 | — |
| — | — | 0.00 | 0.3260 | -0.392 | — |
Applications
Where CeSi is used.
Frequently Asked Questions
Common questions about CeSi, answered from cross-validated data.
What is CeSi?
CeSi is a thermodynamically stable metallic silicide compound used in the study and development of advanced silicon-based anode materials for energy storage.
What is CeSi used for?
What is the band gap of CeSi?
Is CeSi a metal, semiconductor, or insulator?
Is CeSi thermodynamically stable?
What is the crystal structure of CeSi?
How many polymorphs of CeSi are known?
What elements does CeSi contain?
Where does the data for CeSi come from?
How It Compares
Within the silicon anode materials class.
Within the diverse group of silicon-based anode materials, CeSi stands out as a metallic intermetallic compared to the semiconductor behavior often seen in pure Si or certain silicides like BaSi2. While compounds such as Mg2Si and FeSi are frequently studied for their specific electrochemical insertion properties, CeSi offers a distinct structural framework that contributes to the broader understanding of how rare-earth elements influence the stability and conductivity of silicon-rich systems.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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