Ba1Na1Si2
Ba1Na1Si2 is a semiconducting ternary silicide that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic positioning.
About Ba1Na1Si2
Ba1Na1Si2 is a ternary silicide composed of barium, sodium, and silicon. As a semiconducting material that sits near the thermodynamic stability hull, it represents a viable target for experimental synthesis and structural characterization within the broader landscape of complex silicides. Its electronic properties suggest potential utility in specialized solid-state applications where tunable semiconductor behavior is required. The compound is notable for its structural diversity, with multiple reported configurations that highlight the intricate bonding environment between the alkaline earth, alkali metal, and silicon components. This structural flexibility is a key feature for researchers aiming to optimize its physical properties for future technological integration.
Key Properties
Cross-validated computational properties for Ba1Na1Si2, aggregated across 2 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.
Reported Structures
Lowest-energy structures reported for Ba1Na1Si2, 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. |
|---|---|---|---|---|---|
| Ima2 (No. 46) | orthorhombic | 1.08 | 0.0174 | -3.877 | 3.39 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Applications
Where Ba1Na1Si2 is used.
Frequently Asked Questions
Common questions about Ba1Na1Si2, answered from cross-validated data.
What is Ba1Na1Si2?
Ba1Na1Si2 is a semiconducting ternary silicide that is considered a promising candidate for experimental synthesis due to its favorable thermodynamic positioning.
What is Ba1Na1Si2 used for?
What is the band gap of Ba1Na1Si2?
Is Ba1Na1Si2 a metal, semiconductor, or insulator?
Is Ba1Na1Si2 thermodynamically stable?
What is the crystal structure of Ba1Na1Si2?
What is the density of Ba1Na1Si2?
How many polymorphs of Ba1Na1Si2 are known?
What elements does Ba1Na1Si2 contain?
Where does the data for Ba1Na1Si2 come from?
How It Compares
As a unique ternary silicide, Ba1Na1Si2 serves as an important reference point for understanding the interplay between heavy alkaline earth elements and alkali metals in silicon-based lattices. It occupies a distinct niche in the materials landscape, providing a baseline for exploring how the inclusion of sodium alongside barium influences the electronic band structure and overall thermodynamic stability compared to simpler binary silicides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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