NbSCl
NbSCl is a stable, semiconducting inorganic compound composed of niobium, sulfur, and chlorine.
About NbSCl
NbSCl is a distinct inorganic compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of niobium, sulfur, and chlorine atoms that maintains structural integrity under standard conditions. The material is characterized by significant structural diversity, with multiple reported configurations across various databases. This structural flexibility makes it an intriguing subject for fundamental research into low-dimensional materials and potential functional electronics.
Key Properties
Cross-validated computational properties for NbSCl, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NbSCl. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NbSCl, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0295 | -1.383 | — |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0540 | -1.215 | — |
| — | — | 0.29 | 0.1225 | -1.290 | — |
| — | — | 0.29 | 0.1256 | -1.287 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 1.2983 | 0.029 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.41 |
| P-1 (No. 2) | triclinic | — | — | — | 4.88 |
| P-1 (No. 2) | triclinic | — | — | — | 3.68 |
Applications
Where NbSCl is used.
Frequently Asked Questions
Common questions about NbSCl, answered from cross-validated data.
What is NbSCl?
NbSCl is a stable, semiconducting inorganic compound composed of niobium, sulfur, and chlorine.
What is NbSCl used for?
What is the band gap of NbSCl?
Is NbSCl a metal, semiconductor, or insulator?
Is NbSCl thermodynamically stable?
What is the crystal structure of NbSCl?
How many polymorphs of NbSCl are known?
What elements does NbSCl contain?
Where does the data for NbSCl come from?
How It Compares
As a unique inorganic compound, NbSCl occupies a specialized niche in materials science, serving as a primary reference point for niobium-based chalcogenide halides. Its position on the convex hull ensures it is a reliable subject for experimental synthesis and theoretical modeling compared to more metastable or exotic phases.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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