Mo2Se4
Mo2Se4 has a DFT band gap of 1.16–1.43 eV across 28 reported structures in 11 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 Mo2Se4, 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.
28
4 databases, 11 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mo2Se4, 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 |
| I41/amd (No. 141) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| Cm (No. 8) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Mo2Se4, answered from cross-validated data.
What is the band gap of Mo2Se4?
Mo2Se4 has a DFT-computed band gap of 1.16–1.43 eV across 28 reported structures.
More questions
Is Mo2Se4 a metal, semiconductor, or insulator?
With a band gap up to 1.43 eV it is a semiconductor.
Is Mo2Se4 thermodynamically stable?
Yes — Mo2Se4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mo2Se4?
The lowest-energy reported polymorph of Mo2Se4 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Mo2Se4?
The computed density of the ground-state structure of Mo2Se4 is 6.51 g/cm³.
How many polymorphs of Mo2Se4 are known?
28 structures of Mo2Se4 are reported across 4 databases, spanning 11 distinct space groups.
What elements does Mo2Se4 contain?
Mo2Se4 contains Mo and Se (2 elements).
Where does the data for Mo2Se4 come from?
Mo2Se4 data is cross-referenced from materials_project, aflow.
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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).
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