SnPS3
Tin thiophosphate is a layered semiconductor material characterized by its two-dimensional crystalline structure. It is primarily investigated for its potential in optoelectronic devices and as a candidate material for advanced energy storage technologies.
PSSn
Overview
Key Properties
Cross-validated computational properties for SnPS3, 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.
1.01–2.13 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
16
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for SnPS3, 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. |
|---|---|---|---|---|---|
| Pc (No. 7) | monoclinic | 2.13 | 0.0000 | -11.977 | 3.32 |
| R3 (No. 146) | trigonal | 1.19 | 0.0000 | -10.461 | 3.42 |
| P21/c (No. 14) | monoclinic | 1.82 | 0.0070 | -11.970 | 3.37 |
| R-3 (No. 148) | trigonal | 1.03 | 0.0456 | -11.932 | 3.03 |
| C2/m (No. 12) | monoclinic | 1.01 | 0.0457 | -11.932 | 3.02 |
| R-3 (No. 148) | Trigonal | — | — | — | 3.03 |
| R-3 (No. 148) | Trigonal | — | — | — | 3.15 |
| R-3 (No. 148) | Trigonal | — | — | — | 3.09 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.02 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.14 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.07 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.37 |
Uses
Applications
Where SnPS3 is used.
PhotodetectorsField-effect transistorsBattery electrode research
Reference
Frequently Asked Questions
Common questions about SnPS3, answered from cross-validated data.
What is SnPS3?
Tin thiophosphate is a layered semiconductor material characterized by its two-dimensional crystalline structure. It is primarily investigated for its potential in optoelectronic devices and as a candidate material for advanced energy storage technologies.
More questions
What is SnPS3 used for?
SnPS3 is used in photodetectors, field-effect transistors, and battery electrode research.
What is the band gap of SnPS3?
SnPS3 has a DFT-computed band gap of 1.01–2.13 eV across 16 reported structures.
Is SnPS3 a metal, semiconductor, or insulator?
With a band gap up to 2.13 eV it is a semiconductor.
Is SnPS3 thermodynamically stable?
Yes — SnPS3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SnPS3?
The lowest-energy reported polymorph of SnPS3 is monoclinic symmetry, space group Pc (No. 7).
What is the density of SnPS3?
The computed density of the ground-state structure of SnPS3 is 3.32 g/cm³.
How many polymorphs of SnPS3 are known?
16 structures of SnPS3 are reported across 3 databases, spanning 5 distinct space groups.
What elements does SnPS3 contain?
SnPS3 contains P, S, and Sn (3 elements).
Where does the data for SnPS3 come from?
SnPS3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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