Co2Si
cobalt silicide · dicobalt silicide
Co2Si is a stable, metallic cobalt silicide compound that is widely studied for its structural properties and potential applications in energy storage materials.
About cobalt silicide
Co2Si is a metallic cobalt silicide that occupies a stable position on the thermodynamic convex hull. Its robust structural integrity and electronic properties make it a subject of significant interest within the field of silicide research.
As a highly studied member of the silicon-based material class, it is frequently investigated for its phase stability and structural diversity. Its metallic nature distinguishes it from many semiconductor-based silicides, influencing its behavior in various electrochemical and industrial environments.
Key Properties
Cross-validated computational properties for cobalt silicide, 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 Co2Si. 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 Co2Si, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.465 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -12.078 | 7.74 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -0.386 | — |
| — | — | 0.00 | 0.0853 | -0.379 | — |
| — | — | 0.00 | 0.1037 | -0.361 | — |
| — | — | 0.00 | 0.1044 | -0.360 | — |
| — | — | 0.00 | 0.2464 | -0.218 | — |
| — | — | 0.00 | 0.6283 | 0.164 | — |
| — | — | 0.00 | 0.8670 | 0.402 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.26 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.08 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.06 |
Applications
Where cobalt silicide is used.
Frequently Asked Questions
Common questions about cobalt silicide, answered from cross-validated data.
What is Co2Si?
Co2Si is a stable, metallic cobalt silicide compound that is widely studied for its structural properties and potential applications in energy storage materials.
What is Co2Si used for?
What is the band gap of Co2Si?
Is Co2Si a metal, semiconductor, or insulator?
Is Co2Si thermodynamically stable?
What is the crystal structure of Co2Si?
What is the density of Co2Si?
How many polymorphs of Co2Si are known?
What elements does Co2Si contain?
Where does the data for Co2Si come from?
How It Compares
Within the silicon anode materials class.
Within the diverse class of silicon anode materials, Co2Si stands out for its thermodynamic stability compared to more volatile or reactive silicides like NaSi or Mg2Si. While materials like Si are the industry standard for capacity, Co2Si serves as a stable metallic phase that offers different structural characteristics than the transition metal silicides like FeSi or MoSi2.
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)
- 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.
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