Cr3Si
Cr3Si is a thermodynamically stable, metallic intermetallic compound composed of chromium and silicon that is widely studied for its structural properties.
About Cr3Si
Cr3Si is a thermodynamically stable intermetallic compound that occupies a distinct position within the family of silicon-based materials. Characterized by its metallic electronic nature, it exhibits a robust structural framework that has been extensively documented across numerous experimental and theoretical databases. Its stability on the convex hull underscores its potential for applications requiring long-term structural integrity in demanding environments. This compound is primarily utilized in materials research where the synergy between transition metals and silicon is leveraged to engineer high-performance alloys and specialized coatings. Its metallic character makes it an interesting candidate for studies involving electrical conductivity and structural reinforcement in composite systems.
Key Properties
Cross-validated computational properties for Cr3Si, 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 Cr3Si. 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 Cr3Si, 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. |
|---|---|---|---|---|---|
| Pm-3n (No. 223) | cubic | 0.00 | 0.0000 | -13.641 | 6.79 |
| Pm-3n (No. 223) | cubic | 0.00 | 0.0000 | -0.287 | — |
| — | — | 0.00 | 0.0000 | -0.362 | — |
| — | — | 0.00 | 0.1924 | -0.169 | — |
| — | — | 0.00 | 0.2577 | -0.104 | — |
| — | — | 0.00 | 0.2930 | -0.069 | — |
| — | — | 0.00 | 0.3374 | -0.024 | — |
| Cm (No. 8) | monoclinic | — | — | — | 4.43 |
| Cm (No. 8) | monoclinic | — | — | — | 2.63 |
| P1 (No. 1) | triclinic | — | — | — | 3.47 |
| Cm (No. 8) | monoclinic | — | — | — | 3.23 |
| P1 (No. 1) | triclinic | — | — | — | 3.92 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Cr3Si.
Applications
Where Cr3Si is used.
Frequently Asked Questions
Common questions about Cr3Si, answered from cross-validated data.
What is Cr3Si?
Cr3Si is a thermodynamically stable, metallic intermetallic compound composed of chromium and silicon that is widely studied for its structural properties.
What is Cr3Si used for?
What is the band gap of Cr3Si?
Is Cr3Si a metal, semiconductor, or insulator?
Is Cr3Si thermodynamically stable?
What is the crystal structure of Cr3Si?
What is the density of Cr3Si?
How many polymorphs of Cr3Si are known?
How is Cr3Si synthesized?
What elements does Cr3Si contain?
Where does the data for Cr3Si come from?
How It Compares
Within the silicon anode materials class.
Within the broader class of silicon-based materials, Cr3Si stands out for its metallic behavior compared to the semiconducting nature of elemental silicon or the diverse electronic profiles seen in siblings like FeSi and MoSi2. While compounds such as Mg2Si are frequently explored for their specific electrochemical properties in energy storage, Cr3Si is valued more for its inherent thermodynamic stability and structural robustness, positioning it as a durable counterpart to more reactive silicides like NaSi.
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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