Mo3Se6
Mo3Se6 has a DFT band gap of 1.16–1.43 eV across 10 reported structures in 6 space groups. 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
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).
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 latticegraph.
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Related Compounds
Other Transition-Metal Dichalcogenides in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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