Se3Zn3
Se3Zn3 has a DFT band gap of 1.17–1.97 eV across 21 reported structures in 6 space groups; its lowest-energy polymorph is cubic (F-43m (No. 216)). Cross-validated across 5 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Se3Zn3, aggregated across 5 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.
1.17–1.97 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
21
5 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Se3Zn3, 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 | 1.17 | 0.0000 | -3.329 | 5.27 |
| P63mc (No. 186) | hexagonal | 1.20 | 0.0040 | -3.325 | 5.27 |
| P4/nmm (No. 129) | tetragonal | 1.97 | 0.1600 | -3.169 | 4.68 |
| — | — | — | — | — | 4.11 |
| Cm (No. 8) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| — | — | — | — | — | 4.11 |
| — | — | — | — | — | 4.11 |
| P6/mmm (No. 191) | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
| — | — | — | — | — | — |
| P6/mmm (No. 191) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Se3Zn3, answered from cross-validated data.
What is the band gap of Se3Zn3?
Se3Zn3 has a DFT-computed band gap of 1.17–1.97 eV across 21 reported structures.
More questions
Is Se3Zn3 a metal, semiconductor, or insulator?
With a band gap up to 1.97 eV it is a semiconductor.
Is Se3Zn3 thermodynamically stable?
Yes — Se3Zn3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Se3Zn3?
The lowest-energy reported polymorph of Se3Zn3 is cubic symmetry, space group F-43m (No. 216).
What is the density of Se3Zn3?
The computed density of the ground-state structure of Se3Zn3 is 5.27 g/cm³.
How many polymorphs of Se3Zn3 are known?
21 structures of Se3Zn3 are reported across 5 databases, spanning 6 distinct space groups.
What elements does Se3Zn3 contain?
Se3Zn3 contains Se and Zn (2 elements).
Where does the data for Se3Zn3 come from?
Se3Zn3 data is cross-referenced from materials_project, omat24, aflow, nomad, cod.
Explore
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
Analyze Se3Zn3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →