Mo2SeS3
This compound is a ternary transition metal chalcogenide composed of molybdenum, selenium, and sulfur. It is primarily studied for its potential in advanced electronic and optoelectronic devices due to its unique layered structure.
MoSSe
Overview
Key Properties
Cross-validated computational properties for Mo2SeS3, 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.
0.50–1.06 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.
0.007 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
15
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mo2SeS3, 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. |
|---|---|---|---|---|---|
| P3m1 (No. 156) | trigonal | 1.06 | 0.0074 | -15.998 | 5.19 |
| P3m1 (No. 156) | trigonal | 0.50 | 0.0136 | -15.991 | 3.86 |
| P3m1 (No. 156) | trigonal | 0.55 | 0.0140 | -15.991 | 3.90 |
| P3m1 (No. 156) | Trigonal | — | — | — | 4.79 |
| P3m1 (No. 156) | Trigonal | — | — | — | 4.95 |
| P3m1 (No. 156) | Trigonal | — | — | — | 4.84 |
| P3m1 (No. 156) | Trigonal | — | — | — | 3.73 |
| P3m1 (No. 156) | Trigonal | — | — | — | 3.86 |
| P3m1 (No. 156) | Trigonal | — | — | — | 3.77 |
| P3m1 (No. 156) | Trigonal | — | — | — | 3.57 |
| P3m1 (No. 156) | Trigonal | — | — | — | 3.72 |
| P3m1 (No. 156) | Trigonal | — | — | — | 3.62 |
Uses
Applications
Where Mo2SeS3 is used.
Semiconductor researchPhotodetector developmentCatalysis studiesNanotechnology
Reference
Frequently Asked Questions
Common questions about Mo2SeS3, answered from cross-validated data.
What is Mo2SeS3?
This compound is a ternary transition metal chalcogenide composed of molybdenum, selenium, and sulfur. It is primarily studied for its potential in advanced electronic and optoelectronic devices due to its unique layered structure.
More questions
What is Mo2SeS3 used for?
Mo2SeS3 is used in semiconductor research, photodetector development, catalysis studies, and nanotechnology.
What is the band gap of Mo2SeS3?
Mo2SeS3 has a DFT-computed band gap of 0.50–1.06 eV across 15 reported structures.
Is Mo2SeS3 a metal, semiconductor, or insulator?
With a band gap up to 1.06 eV it is a semiconductor.
Is Mo2SeS3 thermodynamically stable?
Mo2SeS3 has a lowest energy above hull of 0.007 eV/atom (near hull (likely stable)).
What is the crystal structure of Mo2SeS3?
The lowest-energy reported polymorph of Mo2SeS3 is trigonal symmetry, space group P3m1 (No. 156).
What is the density of Mo2SeS3?
The computed density of the ground-state structure of Mo2SeS3 is 5.19 g/cm³.
How many polymorphs of Mo2SeS3 are known?
15 structures of Mo2SeS3 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Mo2SeS3 contain?
Mo2SeS3 contains Mo, S, and Se (3 elements).
Where does the data for Mo2SeS3 come from?
Mo2SeS3 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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