BaSi
BaSi is a thermodynamically stable, metallic silicide that serves as a structurally diverse candidate for advanced anode material research.
About BaSi
BaSi is a metallic silicide that sits firmly on the convex hull, indicating high thermodynamic stability. As a member of the silicon anode material class, it represents a robust structural candidate for electrochemical applications where electronic conductivity is a primary requirement.
With a significant number of reported structures across various databases, this compound is a well-characterized material. Its metallic nature distinguishes it from many semiconductor-based silicides, making it an interesting subject for studies focusing on charge transport and structural phase stability.
Key Properties
Cross-validated computational properties for BaSi, 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 BaSi. 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 BaSi, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.483 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -4.058 | 4.30 |
| — | — | 0.00 | 0.0000 | -0.422 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0002 | -0.483 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0007 | -4.057 | 4.29 |
| — | — | 0.00 | 0.2086 | -0.213 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3375 | -0.146 | — |
| — | — | 0.00 | 0.4017 | -0.020 | — |
| — | — | 0.00 | 0.4178 | -0.004 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.5127 | -3.545 | 4.14 |
| — | — | 0.00 | 0.6528 | 0.231 | — |
| — | — | 0.00 | 0.6644 | 0.243 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaSi.
Applications
Where BaSi is used.
Frequently Asked Questions
Common questions about BaSi, answered from cross-validated data.
What is BaSi?
BaSi is a thermodynamically stable, metallic silicide that serves as a structurally diverse candidate for advanced anode material research.
What is BaSi used for?
What is the band gap of BaSi?
Is BaSi a metal, semiconductor, or insulator?
Is BaSi thermodynamically stable?
What is the crystal structure of BaSi?
How many polymorphs of BaSi are known?
How is BaSi synthesized?
What elements does BaSi contain?
Where does the data for BaSi come from?
How It Compares
Within the silicon anode materials class.
Within the diverse group of silicon anode materials, BaSi stands out for its metallic electronic character compared to the semiconductor-like behavior often seen in materials like Si or BaSi2. While it shares the silicide classification with siblings such as Mg2Si and MoSi2, its unique stoichiometry and stability profile provide a distinct alternative for researchers exploring varied structural architectures for energy storage.
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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