Nb2PS10
Nb2PS10 is a thermodynamically stable semiconducting ternary compound consisting of niobium, phosphorus, and sulfur.
About Nb2PS10
Nb2PS10 is a distinct ternary compound composed of niobium, phosphorus, and sulfur. As a thermodynamically stable member of its chemical family, it resides on the convex hull, indicating a highly favorable energetic state that makes it a subject of interest for fundamental materials research.
This material exhibits semiconducting electronic character, positioning it as a candidate for specialized electronic and optoelectronic applications. Its unique combination of transition metal, pnictogen, and chalcogen elements provides a complex structural framework that is currently being explored for its physical properties.
Key Properties
Cross-validated computational properties for Nb2PS10, aggregated across 4 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 Nb2PS10. 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 Nb2PS10, 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. |
|---|---|---|---|---|---|
| — | — | 1.46 | 0.0000 | -0.821 | — |
| P21212 (No. 18) | orthorhombic | 1.37 | 0.0000 | -6.118 | 2.55 |
| P21212 (No. 18) | orthorhombic | 1.34 | 0.0000 | -0.599 | — |
| P21212 (No. 18) | orthorhombic | — | — | — | 2.78 |
Applications
Where Nb2PS10 is used.
Frequently Asked Questions
Common questions about Nb2PS10, answered from cross-validated data.
What is Nb2PS10?
Nb2PS10 is a thermodynamically stable semiconducting ternary compound consisting of niobium, phosphorus, and sulfur.
What is Nb2PS10 used for?
What is the band gap of Nb2PS10?
Is Nb2PS10 a metal, semiconductor, or insulator?
Is Nb2PS10 thermodynamically stable?
What is the crystal structure of Nb2PS10?
What is the density of Nb2PS10?
How many polymorphs of Nb2PS10 are known?
What elements does Nb2PS10 contain?
Where does the data for Nb2PS10 come from?
How It Compares
As a unique ternary phase, Nb2PS10 represents a specialized structural motif within its chemical system. Unlike more common binary sulfides or phosphides, this compound integrates all three elements into a stable lattice, offering a distinct electronic profile that differentiates it from simpler transition metal chalcogenides.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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