B16Nd16S48
B16Nd16S48 is a stable, semiconducting ternary compound containing boron, neodymium, and sulfur.
About B16Nd16S48
B16Nd16S48 is a complex ternary compound composed of boron, neodymium, and sulfur. As a thermodynamically stable material situated on the convex hull, it exhibits robust structural integrity, making it a significant subject for solid-state chemistry investigations.
This material functions as a semiconductor, positioning it as a candidate for specialized electronic and optoelectronic applications. Its unique elemental composition allows for diverse structural arrangements, as evidenced by its presence across multiple reported crystalline forms.
Key Properties
Cross-validated computational properties for B16Nd16S48, 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 B16Nd16S48, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 2.40 | 0.0010 | -6.319 | 4.09 |
| — | — | — | — | — | 4.06 |
| No. 0 | unknown | — | — | — | 1.05 |
| — | — | — | — | — | 4.06 |
| No. 0 | unknown | — | — | — | 1.05 |
Applications
Where B16Nd16S48 is used.
Frequently Asked Questions
Common questions about B16Nd16S48, answered from cross-validated data.
What is B16Nd16S48?
B16Nd16S48 is a stable, semiconducting ternary compound containing boron, neodymium, and sulfur.
What is B16Nd16S48 used for?
What is the band gap of B16Nd16S48?
Is B16Nd16S48 a metal, semiconductor, or insulator?
Is B16Nd16S48 thermodynamically stable?
What is the crystal structure of B16Nd16S48?
What is the density of B16Nd16S48?
How many polymorphs of B16Nd16S48 are known?
What elements does B16Nd16S48 contain?
Where does the data for B16Nd16S48 come from?
How It Compares
As a distinct ternary phase within the boron-neodymium-sulfur system, B16Nd16S48 serves as a foundational example of how rare-earth elements can be integrated into chalcogenide frameworks to achieve stable semiconducting properties.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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