BNaS2
BNaS2 is a semiconducting ternary sulfide compound that is considered thermodynamically stable enough to be synthesized for research applications.
About BNaS2
BNaS2 is a ternary sulfide composed of boron, sodium, and sulfur. This compound exhibits semiconducting electronic properties, making it an interesting subject for materials science investigations into sulfur-based electronic materials. Its structural characteristics suggest a defined atomic arrangement that warrants further experimental exploration. Being categorized as near-hull, BNaS2 is considered thermodynamically accessible and likely synthesizable under appropriate laboratory conditions. This stability profile positions it as a viable candidate for researchers looking to expand the library of functional ternary sulfides.
Key Properties
Cross-validated computational properties for BNaS2, aggregated across 3 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 BNaS2, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 2.57 | 0.0090 | -5.093 | 2.00 |
| R-3c (No. 167) | — | — | — | — | — |
| — | — | — | — | — | 1.47 |
Applications
Where BNaS2 is used.
Frequently Asked Questions
Common questions about BNaS2, answered from cross-validated data.
What is BNaS2?
BNaS2 is a semiconducting ternary sulfide compound that is considered thermodynamically stable enough to be synthesized for research applications.
What is BNaS2 used for?
What is the band gap of BNaS2?
Is BNaS2 a metal, semiconductor, or insulator?
Is BNaS2 thermodynamically stable?
What is the crystal structure of BNaS2?
What is the density of BNaS2?
How many polymorphs of BNaS2 are known?
What elements does BNaS2 contain?
Where does the data for BNaS2 come from?
How It Compares
As a unique ternary sulfide, BNaS2 occupies a distinct space in materials research. Without direct siblings in this specific chemical family, it serves as a foundational example of how boron-sodium-sulfur combinations can form stable, semiconducting architectures, providing a baseline for future discovery in complex sulfide systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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