CsSi
CsSi is a thermodynamically stable semiconducting silicide used in the study of advanced battery anode materials.
About CsSi
CsSi is a semiconducting compound within the silicon anode material class. Its status as a thermodynamically stable phase on the convex hull makes it a subject of interest for researchers investigating alternative electrode architectures for energy storage devices. The compound represents a distinct chemical environment where cesium and silicon interact to form a stable lattice structure. Its electronic character suggests potential utility in applications requiring specific charge transport properties, distinguishing it from conventional pure silicon anodes. The material is currently being evaluated for its structural integrity and electrochemical behavior in advanced battery systems.
Key Properties
Cross-validated computational properties for CsSi, aggregated across 4 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 CsSi. 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 CsSi, 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. |
|---|---|---|---|---|---|
| — | — | 1.67 | 0.0000 | -0.081 | — |
| P-43n (No. 218) | cubic | 1.56 | 0.0000 | -17.093 | 3.38 |
| — | — | 1.67 | 0.0000 | -0.081 | — |
| I41/acd (No. 142) | tetragonal | 1.21 | 0.0132 | -17.080 | 3.53 |
| — | — | 1.29 | 0.0229 | -0.058 | — |
| — | — | 0.00 | 1.0090 | 0.928 | — |
| — | — | 0.00 | 1.0310 | 0.950 | — |
| — | — | 0.00 | 1.0387 | 0.958 | — |
| — | — | 0.00 | 1.0606 | 0.980 | — |
| — | — | 0.00 | 1.4058 | 1.325 | — |
| — | — | 0.00 | 1.6072 | 1.527 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.28 |
Applications
Where CsSi is used.
Frequently Asked Questions
Common questions about CsSi, answered from cross-validated data.
What is CsSi?
CsSi is a thermodynamically stable semiconducting silicide used in the study of advanced battery anode materials.
What is CsSi used for?
What is the band gap of CsSi?
Is CsSi a metal, semiconductor, or insulator?
Is CsSi thermodynamically stable?
What is the crystal structure of CsSi?
What is the density of CsSi?
How many polymorphs of CsSi are known?
What elements does CsSi contain?
Where does the data for CsSi come from?
How It Compares
Within the silicon anode materials class.
Unlike the more common metallic or semi-metallic silicides such as FeSi or MoSi2, CsSi occupies a unique position in the silicon anode material class due to its specific alkali metal-silicon stoichiometry. While materials like Si or Mg2Si are frequently studied for their high capacity, CsSi offers a different structural framework that contributes to the diversity of the convex hull within this chemical family, providing researchers with a stable alternative for exploring ion-insertion dynamics.
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- 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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