Na3PS4
Na3PS4 is a stable, semiconducting sulfide compound primarily researched for its potential as a solid-state electrolyte material.
About Na3PS4
Na3PS4 is a ternary sulfide compound that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within the sodium-phosphorus-sulfur system.
This material is of significant interest in the field of solid-state ionics. Its structural stability and electronic nature make it a compelling candidate for investigation in electrochemical energy storage systems, particularly where high-performance solid electrolytes are required.
Key Properties
Cross-validated computational properties for Na3PS4, 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 Na3PS4. 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 Na3PS4, 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. |
|---|---|---|---|---|---|
| — | — | 2.33 | 0.0000 | -1.100 | — |
| P-421c (No. 114) | tetragonal | 2.29 | 0.0000 | -4.369 | 2.23 |
| P-421c (No. 114) | tetragonal | 2.23 | 0.0000 | -0.987 | — |
| I-43m (No. 217) | cubic | 2.51 | 0.0049 | -0.982 | — |
| I-43m (No. 217) | cubic | 2.29 | 0.0071 | -4.361 | 2.26 |
| — | — | 3.11 | 0.0267 | -1.073 | — |
| — | — | 2.93 | 0.0358 | -1.064 | — |
| P-421c (No. 114) | tetragonal | — | — | — | 2.21 |
| I-43m (No. 217) | cubic | — | — | — | 2.14 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na3PS4.
Applications
Where Na3PS4 is used.
Frequently Asked Questions
Common questions about Na3PS4, answered from cross-validated data.
What is Na3PS4?
Na3PS4 is a stable, semiconducting sulfide compound primarily researched for its potential as a solid-state electrolyte material.
What is Na3PS4 used for?
What is the band gap of Na3PS4?
Is Na3PS4 a metal, semiconductor, or insulator?
Is Na3PS4 thermodynamically stable?
What is the crystal structure of Na3PS4?
What is the density of Na3PS4?
How many polymorphs of Na3PS4 are known?
How is Na3PS4 synthesized?
What elements does Na3PS4 contain?
Where does the data for Na3PS4 come from?
How It Compares
As a distinct sulfide-based material, Na3PS4 functions as a foundational building block in the development of solid-state electrolytes, offering a stable structural framework that serves as a benchmark for evaluating other complex ternary sulfides in ion-conducting applications.
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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