Na2Zn2Se3
Na2Zn2Se3 is a semiconducting ternary compound containing sodium, zinc, and selenium that is considered a viable target for experimental synthesis.
About Na2Zn2Se3
Na2Zn2Se3 is a ternary sodium zinc selenide that exhibits semiconducting electronic behavior. Its structural configuration and chemical composition position it as a material of interest for researchers exploring complex chalcogenide systems.
As a near-hull compound, it possesses a favorable thermodynamic profile that suggests it is likely synthesizable under appropriate laboratory conditions. It is part of a growing body of data-rich materials that are being investigated for their potential in optoelectronic and semiconductor applications.
Key Properties
Cross-validated computational properties for Na2Zn2Se3, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for Na2Zn2Se3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.28 | 0.0011 | -3.311 | 4.23 |
| P43212 (No. 96) | tetragonal | 1.43 | 0.0469 | -3.265 | 3.82 |
| C2/c (No. 15) | — | — | — | — | — |
| P43212 (No. 96) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.04 |
| P43212 (No. 96) | Tetragonal | — | — | — | 3.98 |
| P43212 (No. 96) | Tetragonal | — | — | — | 3.97 |
| P43212 (No. 96) | Tetragonal | — | — | — | 3.82 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.21 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.20 |
Applications
Where Na2Zn2Se3 is used.
Frequently Asked Questions
Common questions about Na2Zn2Se3, answered from cross-validated data.
What is Na2Zn2Se3?
Na2Zn2Se3 is a semiconducting ternary compound containing sodium, zinc, and selenium that is considered a viable target for experimental synthesis.
What is Na2Zn2Se3 used for?
What is the band gap of Na2Zn2Se3?
Is Na2Zn2Se3 a metal, semiconductor, or insulator?
Is Na2Zn2Se3 thermodynamically stable?
What is the crystal structure of Na2Zn2Se3?
What is the density of Na2Zn2Se3?
How many polymorphs of Na2Zn2Se3 are known?
What elements does Na2Zn2Se3 contain?
Where does the data for Na2Zn2Se3 come from?
How It Compares
As a relatively unique ternary selenide, Na2Zn2Se3 serves as a foundational example of how alkali and transition metal combinations can be tuned to achieve specific semiconducting properties within the broader landscape of chalcogenide materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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