Mo2Te4
Mo2Te4 has a DFT band gap of 0.62–1.16 eV across 31 reported structures in 13 space groups; its lowest-energy polymorph is hexagonal (P63/mmc (No. 194)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Mo2Te4, 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.
0.62–1.16 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.
31
3 databases, 13 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Mo2Te4, 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 | 0.86 | 0.0000 | -25.943 | 7.23 |
| P-3m1 (No. 164) | trigonal | 1.16 | 0.0059 | -25.937 | 5.45 |
| P-6m2 (No. 187) | hexagonal | 0.62 | 0.0077 | -25.935 | 5.04 |
| P-3m1 (No. 164) | trigonal | 1.05 | 0.0114 | -25.931 | 4.28 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0139 | -25.929 | 7.08 |
| P-6m2 (No. 187) | hexagonal | 1.07 | 0.0216 | -25.921 | 3.03 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0330 | -25.910 | 1.46 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| C2/m (No. 12) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Mo2Te4, answered from cross-validated data.
What is the band gap of Mo2Te4?
Mo2Te4 has a DFT-computed band gap of 0.62–1.16 eV across 31 reported structures.
More questions
Is Mo2Te4 a metal, semiconductor, or insulator?
With a band gap up to 1.16 eV it is a semiconductor.
Is Mo2Te4 thermodynamically stable?
Yes — Mo2Te4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Mo2Te4?
The lowest-energy reported polymorph of Mo2Te4 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Mo2Te4?
The computed density of the ground-state structure of Mo2Te4 is 7.23 g/cm³.
How many polymorphs of Mo2Te4 are known?
31 structures of Mo2Te4 are reported across 3 databases, spanning 13 distinct space groups.
What elements does Mo2Te4 contain?
Mo2Te4 contains Mo and Te (2 elements).
Where does the data for Mo2Te4 come from?
Mo2Te4 data is cross-referenced from materials_project, aflow, cod.
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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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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