Mo3Se6
Mo3Se6 has a DFT band gap of 1.16–1.43 eV across 10 reported structures in 6 space groups; its lowest-energy polymorph is hexagonal (P63/mmc (No. 194)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Mo3Se6, 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.
1.16–1.43 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.
10
4 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mo3Se6, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 1.30 | 0.0000 | -18.982 | 6.51 |
| R3m (No. 160) | trigonal | 1.36 | 0.0007 | -18.981 | 6.44 |
| P63/mmc (No. 194) | hexagonal | 1.25 | 0.0033 | -18.978 | 6.33 |
| P-3m1 (No. 164) | trigonal | 1.40 | 0.0040 | -18.978 | 4.90 |
| P-6m2 (No. 187) | hexagonal | 1.16 | 0.0053 | -18.976 | 4.51 |
| P-3m1 (No. 164) | trigonal | 1.42 | 0.0079 | -18.974 | 3.86 |
| P-6m2 (No. 187) | hexagonal | 1.43 | 0.0161 | -18.966 | 2.51 |
| No. 0 | unknown | — | — | — | 0.48 |
| — | — | — | — | — | 7.87 |
| P-62m (No. 189) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Mo3Se6, answered from cross-validated data.
What is the band gap of Mo3Se6?
Mo3Se6 has a DFT-computed band gap of 1.16–1.43 eV across 10 reported structures.
More questions
Is Mo3Se6 a metal, semiconductor, or insulator?
With a band gap up to 1.43 eV it is a semiconductor.
Is Mo3Se6 thermodynamically stable?
Yes — Mo3Se6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mo3Se6?
The lowest-energy reported polymorph of Mo3Se6 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Mo3Se6?
The computed density of the ground-state structure of Mo3Se6 is 6.51 g/cm³.
How many polymorphs of Mo3Se6 are known?
10 structures of Mo3Se6 are reported across 4 databases, spanning 6 distinct space groups.
What elements does Mo3Se6 contain?
Mo3Se6 contains Mo and Se (2 elements).
Where does the data for Mo3Se6 come from?
Mo3Se6 data is cross-referenced from materials_project, cod, omat24, aflow.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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