CeSi2
cerium disilicide · cerium silicide
CeSi2 is a stable, metallic cerium silicide compound utilized in the development of advanced anode materials for energy storage.
About cerium disilicide
Cerium disilicide is a metallic compound that occupies a stable position on the convex hull, indicating robust structural integrity. Its electronic character is defined by its metallic nature, which distinguishes it from many semiconducting silicides and makes it a subject of interest for electrical conductivity applications.
As a member of the silicon anode materials class, this compound is studied for its potential to improve the performance of energy storage systems. Its structural diversity is highlighted by a significant number of reported configurations across various databases, reflecting its importance in materials science research.
Key Properties
Cross-validated computational properties for cerium disilicide, 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 CeSi2. 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 CeSi2, 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. |
|---|---|---|---|---|---|
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -16.807 | 5.34 |
| — | — | 0.00 | 0.0000 | -0.596 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -0.585 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -0.585 | — |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0000 | -0.585 | — |
| — | — | 0.00 | 0.3367 | -0.259 | — |
| — | — | 0.00 | 2.4083 | 1.813 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 5.01 |
| P6/mmm (No. 191) | hexagonal | — | — | — | 3.17 |
| Pm (No. 6) | monoclinic | — | — | — | 3.92 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.69 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.97 |
Applications
Where cerium disilicide is used.
Frequently Asked Questions
Common questions about cerium disilicide, answered from cross-validated data.
What is CeSi2?
CeSi2 is a stable, metallic cerium silicide compound utilized in the development of advanced anode materials for energy storage.
What is CeSi2 used for?
What is the band gap of CeSi2?
Is CeSi2 a metal, semiconductor, or insulator?
Is CeSi2 thermodynamically stable?
What is the crystal structure of CeSi2?
What is the density of CeSi2?
How many polymorphs of CeSi2 are known?
What elements does CeSi2 contain?
Where does the data for CeSi2 come from?
How It Compares
Within the silicon anode materials class.
Within the diverse family of silicon-based materials, CeSi2 stands out for its metallic character compared to the semiconducting nature of materials like Si or BaSi2. While compounds such as Mg2Si or FeSi are frequently explored for their specific electronic or thermoelectric properties, CeSi2 is primarily valued for its stability and structural versatility in high-performance applications.
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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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