BaSi
Barium silicide
Barium silicide is an inorganic binary compound composed of barium and silicon. It is primarily utilized as a precursor in the synthesis of various silicon-based materials and as a specialized reagent in chemical manufacturing processes.
Overview
Key Properties
Cross-validated computational properties for BaSi, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
73
5 databases, 19 space groups
Validation
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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | -4.058 | 4.30 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0007 | -4.057 | 4.29 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.5127 | -3.545 | 4.14 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.38 |
| Cmcm (No. 63) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.33 |
| Cmmm (No. 65) | Orthorhombic | — | — | — | 4.42 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.12 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 2.76 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.83 |
| Pmn21 (No. 31) | Orthorhombic | — | — | — | 3.20 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.70 |
Uses
Applications
Where BaSi is used.
Chemical synthesisPrecursor for silicide materialsMetallurgical additive
Reference
Frequently Asked Questions
Common questions about BaSi, answered from cross-validated data.
What is BaSi?
Barium silicide is an inorganic binary compound composed of barium and silicon. It is primarily utilized as a precursor in the synthesis of various silicon-based materials and as a specialized reagent in chemical manufacturing processes.
More questions
What is BaSi used for?
BaSi is used in chemical synthesis, precursor for silicide materials, and metallurgical additive.
What is the band gap of BaSi?
BaSi is computed to be metallic (no band gap) in the reported DFT structures.
Is BaSi a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is BaSi thermodynamically stable?
Yes — BaSi sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaSi?
The lowest-energy reported polymorph of BaSi is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of BaSi?
The computed density of the ground-state structure of BaSi is 4.30 g/cm³.
How many polymorphs of BaSi are known?
73 structures of BaSi are reported across 5 databases, spanning 19 distinct space groups.
What elements does BaSi contain?
BaSi contains Ba and Si (2 elements).
Where does the data for BaSi come from?
BaSi data is cross-referenced from materials_project, mpaloe, nomad, cod.
Explore
Related Compounds
Other Silicon Anode Materials in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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