Nb2P2S8
Nb2P2S8 is a stable semiconducting ternary sulfide composed of niobium, phosphorus, and sulfur.
About Nb2P2S8
Nb2P2S8 is a complex ternary sulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of niobium, phosphorus, and sulfur atoms that maintains integrity under standard conditions.
This material is of significant interest for researchers investigating the interplay between transition metals and chalcogenide frameworks. Its stability suggests potential for integration into functional electronic or optoelectronic device architectures where reliable, well-defined semiconducting properties are required.
Key Properties
Cross-validated computational properties for Nb2P2S8, 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 Nb2P2S8, 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. |
|---|---|---|---|---|---|
| Cmce (No. 64) | orthorhombic | 1.27 | 0.0000 | -5.715 | 2.48 |
| P-4n2 (No. 118) | tetragonal | 1.51 | 0.0073 | -5.708 | 2.64 |
| — | — | — | — | — | 2.56 |
| No. 0 | unknown | — | — | — | 0.40 |
Applications
Where Nb2P2S8 is used.
Frequently Asked Questions
Common questions about Nb2P2S8, answered from cross-validated data.
What is Nb2P2S8?
Nb2P2S8 is a stable semiconducting ternary sulfide composed of niobium, phosphorus, and sulfur.
What is Nb2P2S8 used for?
What is the band gap of Nb2P2S8?
Is Nb2P2S8 a metal, semiconductor, or insulator?
Is Nb2P2S8 thermodynamically stable?
What is the crystal structure of Nb2P2S8?
What is the density of Nb2P2S8?
How many polymorphs of Nb2P2S8 are known?
What elements does Nb2P2S8 contain?
Where does the data for Nb2P2S8 come from?
How It Compares
As a distinct ternary sulfide, Nb2P2S8 occupies a unique position within the landscape of niobium-based chalcogenides. Unlike more common binary sulfides, this compound leverages the structural complexity afforded by the inclusion of phosphorus to achieve thermodynamic stability, serving as a specialized candidate for materials exploration where traditional binary systems may lack the necessary electronic tuning.
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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