Mo2S4
Mo2S4 has a DFT band gap of 0.04–1.66 eV across 27 reported structures in 9 space groups; its lowest-energy polymorph is trigonal (R3m (No. 160)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Mo2S4, 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.
0.04–1.66 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
3 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mo2S4, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 1.20 | 0.0000 | -15.013 | 4.67 |
| P63/mmc (No. 194) | hexagonal | 1.46 | 0.0017 | -15.011 | 4.50 |
| P63/mmc (No. 194) | hexagonal | 1.34 | 0.0024 | -15.010 | 4.59 |
| P-3m1 (No. 164) | trigonal | 1.46 | 0.0037 | -15.009 | 3.51 |
| P-6m2 (No. 187) | hexagonal | 1.51 | 0.0044 | -15.008 | 3.20 |
| P-3m1 (No. 164) | trigonal | 1.55 | 0.0072 | -15.006 | 2.79 |
| P-6m2 (No. 187) | hexagonal | 1.66 | 0.0144 | -14.998 | 1.75 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1664 | -14.846 | 2.67 |
| F-43m (No. 216) | cubic | 0.00 | 0.2675 | -14.745 | 4.81 |
| R-3m (No. 166) | trigonal | 0.00 | 0.2797 | -14.733 | 4.77 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.2963 | -14.717 | 4.67 |
| I-42d (No. 122) | tetragonal | 0.04 | 0.6475 | -14.365 | 3.27 |
Reference
Frequently Asked Questions
Common questions about Mo2S4, answered from cross-validated data.
What is the band gap of Mo2S4?
Mo2S4 has a DFT-computed band gap of 0.04–1.66 eV across 27 reported structures.
More questions
Is Mo2S4 a metal, semiconductor, or insulator?
With a band gap up to 1.66 eV it is a semiconductor.
Is Mo2S4 thermodynamically stable?
Yes — Mo2S4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mo2S4?
The lowest-energy reported polymorph of Mo2S4 is trigonal symmetry, space group R3m (No. 160).
What is the density of Mo2S4?
The computed density of the ground-state structure of Mo2S4 is 4.67 g/cm³.
How many polymorphs of Mo2S4 are known?
27 structures of Mo2S4 are reported across 3 databases, spanning 9 distinct space groups.
What elements does Mo2S4 contain?
Mo2S4 contains Mo and S (2 elements).
Where does the data for Mo2S4 come from?
Mo2S4 data is cross-referenced from materials_project, aflow, cod.
Explore
Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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