Te6Zn6
Te6Zn6 has a DFT band gap of 0.29–1.10 eV across 11 reported structures in 9 space groups; its lowest-energy polymorph is cubic (F-43m (No. 216)). Cross-validated across 4 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Te6Zn6, 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.
0.29–1.10 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.
11
4 databases, 9 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Te6Zn6, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 1.07 | 0.0000 | -2.886 | 5.62 |
| P31 (No. 144) | trigonal | 1.07 | 0.0037 | -2.882 | 5.42 |
| P63mc (No. 186) | hexagonal | 1.10 | 0.0053 | -2.880 | 5.61 |
| P6422 (No. 181) | hexagonal | 0.32 | 0.1501 | -2.736 | 6.00 |
| P3121 (No. 152) | trigonal | 0.29 | 0.1516 | -2.734 | 5.99 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2656 | -2.620 | 6.34 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.2886 | -2.597 | 6.67 |
| P-3m1 (No. 164) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.42 |
| No. 0 | unknown | — | — | — | 2.90 |
| — | — | — | — | — | 4.44 |
Reference
Frequently Asked Questions
Common questions about Te6Zn6, answered from cross-validated data.
What is the band gap of Te6Zn6?
Te6Zn6 has a DFT-computed band gap of 0.29–1.10 eV across 11 reported structures.
More questions
Is Te6Zn6 a metal, semiconductor, or insulator?
With a band gap up to 1.10 eV it is a semiconductor.
Is Te6Zn6 thermodynamically stable?
Yes — Te6Zn6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Te6Zn6?
The lowest-energy reported polymorph of Te6Zn6 is cubic symmetry, space group F-43m (No. 216).
What is the density of Te6Zn6?
The computed density of the ground-state structure of Te6Zn6 is 5.62 g/cm³.
How many polymorphs of Te6Zn6 are known?
11 structures of Te6Zn6 are reported across 4 databases, spanning 9 distinct space groups.
What elements does Te6Zn6 contain?
Te6Zn6 contains Te and Zn (2 elements).
Where does the data for Te6Zn6 come from?
Te6Zn6 data is cross-referenced from materials_project, aflow, cod, omat24.
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Related Compounds
Other II-VI Semiconductors 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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