CrSi
chromium silicide · CrSi
CrSi is a metallic, metastable chromium silicide compound recognized for its extensive structural variability.
About chromium silicide
CrSi is a metallic chromium silicide that functions as a notable member of the silicon-based materials class. Its electronic character is defined by its metallic nature, lacking a traditional band gap, which distinguishes it from many semiconducting silicides used in similar contexts.
As a metastable phase, CrSi is characterized by a high degree of structural diversity, evidenced by the hundreds of reported configurations across various databases. This structural richness makes it a compelling subject for researchers investigating the complex phase space of metal silicides for potential electrochemical applications.
Key Properties
Cross-validated computational properties for chromium 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 CrSi. 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 CrSi, 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. |
|---|---|---|---|---|---|
| P213 (No. 198) | cubic | 0.00 | 0.0632 | -0.176 | — |
| P213 (No. 198) | cubic | 0.00 | 0.0688 | -12.066 | 5.47 |
| — | — | 0.00 | 0.0791 | -0.288 | — |
| — | — | 0.00 | 0.2128 | -0.155 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3115 | 0.072 | — |
| — | — | 0.00 | 0.3147 | -0.053 | — |
| — | — | 0.00 | 0.3166 | -0.051 | — |
| — | — | 0.00 | 0.3555 | -0.012 | — |
| — | — | 0.00 | 0.6453 | 0.278 | — |
| — | — | 0.00 | 1.3932 | 1.026 | — |
| P1 (No. 1) | triclinic | — | — | — | 5.47 |
| P1 (No. 1) | triclinic | — | — | — | 4.11 |
Applications
Where chromium silicide is used.
Frequently Asked Questions
Common questions about chromium silicide, answered from cross-validated data.
What is CrSi?
CrSi is a metallic, metastable chromium silicide compound recognized for its extensive structural variability.
What is CrSi used for?
What is the band gap of CrSi?
Is CrSi a metal, semiconductor, or insulator?
Is CrSi thermodynamically stable?
What is the crystal structure of CrSi?
How many polymorphs of CrSi are known?
What elements does CrSi contain?
Where does the data for CrSi come from?
How It Compares
Within the silicon anode materials class.
Within the broader family of silicon anode materials, CrSi occupies a distinct niche compared to more conventional members like Si or Mg2Si. While materials such as MoSi2 are often studied for their refractory properties, CrSi is distinguished by its specific metastable nature and metallic behavior, setting it apart from the more stable or semiconducting silicides like FeSi or BaSi2.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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