Se8Ta4
Se8Ta4 has a DFT band gap of 0.27 eV across 26 reported structures in 12 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 Se8Ta4, 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.
0.27 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.
26
3 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Se8Ta4, 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 | 0.00 | 0.0000 | -26.670 | 8.02 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0007 | -26.670 | 8.00 |
| R3m (No. 160) | trigonal | 0.00 | 0.0008 | -26.670 | 8.00 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.0009 | -26.669 | 7.99 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0011 | -26.669 | 8.01 |
| P-1 (No. 2) | triclinic | 0.27 | 0.0080 | -26.662 | 7.99 |
| P63/m (No. 176) | hexagonal | 0.00 | 0.0093 | -26.661 | 7.82 |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0124 | -26.658 | 8.11 |
| R3m (No. 160) | trigonal | 0.00 | 0.0126 | -26.658 | 8.05 |
| Fmm2 (No. 42) | orthorhombic | 0.00 | 0.0191 | -26.651 | 4.43 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0304 | -26.640 | 7.99 |
| R-3m (No. 166) | trigonal | 0.00 | 0.0317 | -26.639 | 7.94 |
Reference
Frequently Asked Questions
Common questions about Se8Ta4, answered from cross-validated data.
What is the band gap of Se8Ta4?
Se8Ta4 has a DFT-computed band gap of 0.27 eV across 26 reported structures.
More questions
Is Se8Ta4 a metal, semiconductor, or insulator?
With a band gap up to 0.27 eV it is a semiconductor.
Is Se8Ta4 thermodynamically stable?
Yes — Se8Ta4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Se8Ta4?
The lowest-energy reported polymorph of Se8Ta4 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Se8Ta4?
The computed density of the ground-state structure of Se8Ta4 is 8.02 g/cm³.
How many polymorphs of Se8Ta4 are known?
26 structures of Se8Ta4 are reported across 3 databases, spanning 12 distinct space groups.
What elements does Se8Ta4 contain?
Se8Ta4 contains Se and Ta (2 elements).
Where does the data for Se8Ta4 come from?
Se8Ta4 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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