Be2Si
Be2Si is a metallic, metastable beryllium silicide compound studied for its potential role in advanced energy storage systems.
About Be2Si
Be2Si is a metallic compound composed of beryllium and silicon. As a member of the silicon anode material class, it represents a unique combination of light-element chemistry that has been extensively documented across multiple structural databases. Its metallic electronic character suggests distinct charge transport properties compared to traditional semiconductor-based anodes.
Despite its high volume of reported structural variations, the compound is identified as being thermodynamically unstable relative to the ground-state hull. This metastable nature is a critical factor for researchers evaluating its potential for electrochemical energy storage, where structural evolution during cycling is a primary concern.
Key Properties
Cross-validated computational properties for Be2Si, 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 Be2Si. 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 Be2Si, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.2193 | 0.218 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2588 | -4.043 | 2.08 |
| — | — | 0.00 | 0.3299 | 0.330 | — |
| — | — | 2.57 | 1.0090 | 1.009 | — |
| P-1 (No. 2) | triclinic | — | — | — | 1.99 |
| P1 (No. 1) | triclinic | — | — | — | 1.91 |
| P1 (No. 1) | triclinic | — | — | — | 1.28 |
| P1 (No. 1) | triclinic | — | — | — | 1.46 |
| P1 (No. 1) | triclinic | — | — | — | 1.62 |
| P1 (No. 1) | triclinic | — | — | — | 1.64 |
| P1 (No. 1) | triclinic | — | — | — | 1.69 |
| P1 (No. 1) | triclinic | — | — | — | 1.41 |
Applications
Where Be2Si is used.
Frequently Asked Questions
Common questions about Be2Si, answered from cross-validated data.
What is Be2Si?
Be2Si is a metallic, metastable beryllium silicide compound studied for its potential role in advanced energy storage systems.
What is Be2Si used for?
What is the band gap of Be2Si?
Is Be2Si a metal, semiconductor, or insulator?
Is Be2Si thermodynamically stable?
What is the crystal structure of Be2Si?
How many polymorphs of Be2Si are known?
What elements does Be2Si contain?
Where does the data for Be2Si come from?
How It Compares
Within the silicon anode materials class.
Within the diverse family of silicon-based materials, Be2Si occupies a niche position compared to more conventional silicides like Mg2Si or the widely utilized elemental Si. Unlike the robust, stable phases such as MoSi2 or BaSi2, Be2Si is characterized by its metastable nature, making it a subject of fundamental structural study rather than immediate commercial deployment in battery architectures.
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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