NaPS3
NaPS3 is a thermodynamically stable, semiconducting inorganic compound containing sodium, phosphorus, and sulfur.
About NaPS3
NaPS3 is a semiconducting compound composed of sodium, phosphorus, and sulfur. As a thermodynamically stable material residing on the convex hull, it represents a robust phase within its chemical system, making it an intriguing subject for fundamental solid-state studies.
The material has been characterized through multiple reported structures across various databases, highlighting its structural versatility. Its electronic character suggests potential utility in specialized electronic or optoelectronic applications where stable, semiconducting inorganic frameworks are required.
Key Properties
Cross-validated computational properties for NaPS3, 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 NaPS3. 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 NaPS3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 1.99 | 0.0000 | -4.700 | 2.05 |
| P21/m (No. 11) | monoclinic | 1.91 | 0.0000 | -0.632 | — |
| — | — | 0.00 | 0.0000 | -0.814 | — |
| — | — | 2.43 | 0.0204 | -0.794 | — |
| — | — | 1.63 | 0.0432 | -0.771 | — |
| — | — | — | — | — | 1.82 |
Applications
Where NaPS3 is used.
Frequently Asked Questions
Common questions about NaPS3, answered from cross-validated data.
What is NaPS3?
NaPS3 is a thermodynamically stable, semiconducting inorganic compound containing sodium, phosphorus, and sulfur.
What is NaPS3 used for?
What is the band gap of NaPS3?
Is NaPS3 a metal, semiconductor, or insulator?
Is NaPS3 thermodynamically stable?
What is the crystal structure of NaPS3?
What is the density of NaPS3?
How many polymorphs of NaPS3 are known?
What elements does NaPS3 contain?
Where does the data for NaPS3 come from?
How It Compares
As a standalone entry in this context, NaPS3 serves as a primary example of a stable ternary sulfide. It demonstrates the structural diversity possible within alkali metal phosphorus sulfides, providing a baseline for understanding how these elements organize into stable, semiconducting architectures.
Data sources & attribution
- 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)
- 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)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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