BaSi2
Barium disilicide · Barium silicide
Barium disilicide is a stable semiconducting intermetallic compound utilized in the development of advanced silicon-based anode materials.
About Barium disilicide
Barium disilicide is a semiconducting intermetallic compound that occupies a distinct position within the family of silicon-based anode materials. Its status as a thermodynamically stable phase on the convex hull makes it a robust candidate for structural and electrochemical investigations in materials science.
Due to its unique electronic character, this compound is frequently studied for its potential in thin-film photovoltaics and as a precursor in battery anode development. The high degree of structural diversity reported for this material underscores its significance in ongoing research into silicon-rich systems.
Key Properties
Cross-validated computational properties for Barium disilicide, 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 BaSi2. 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 BaSi2, 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. |
|---|---|---|---|---|---|
| — | — | 0.92 | 0.0000 | -0.359 | — |
| Pnma (No. 62) | orthorhombic | 0.78 | 0.0000 | -0.399 | — |
| Pnma (No. 62) | orthorhombic | 0.77 | 0.0000 | -4.569 | 3.60 |
| P4332 (No. 212) | cubic | 0.07 | 0.0099 | -0.389 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0113 | -0.387 | — |
| — | — | 0.00 | 0.0142 | -0.345 | — |
| — | — | 0.00 | 0.0168 | -0.342 | — |
| P4332 (No. 212) | cubic | 0.00 | 0.0298 | -4.540 | 4.16 |
| — | — | 0.00 | 0.0373 | -0.322 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0419 | -4.528 | 4.16 |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0476 | -0.351 | — |
| P6/mmm (No. 191) | hexagonal | 0.00 | 0.0476 | -0.351 | — |
Applications
Where Barium disilicide is used.
Frequently Asked Questions
Common questions about Barium disilicide, answered from cross-validated data.
What is BaSi2?
Barium disilicide is a stable semiconducting intermetallic compound utilized in the development of advanced silicon-based anode materials.
What is BaSi2 used for?
What is the band gap of BaSi2?
Is BaSi2 a metal, semiconductor, or insulator?
Is BaSi2 thermodynamically stable?
What is the crystal structure of BaSi2?
How many polymorphs of BaSi2 are known?
What elements does BaSi2 contain?
Where does the data for BaSi2 come from?
How It Compares
Within the silicon anode materials class.
Unlike elemental silicon, which faces significant volume expansion challenges during lithiation, BaSi2 offers a different structural framework that influences its electrochemical performance. When compared to siblings like Mg2Si or FeSi, this compound provides a distinct electronic profile that researchers leverage to tune the conductivity and stability of silicon-based anode architectures.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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