Na2ZnSe2
Na2ZnSe2 is a thermodynamically stable semiconducting ternary chalcogenide composed of sodium, zinc, and selenium.
About Na2ZnSe2
Na2ZnSe2 is a ternary chalcogenide that exists as a thermodynamically stable phase on the convex hull. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for fundamental solid-state research and potential optoelectronic applications.
With multiple reported structures across various databases, this compound represents a well-characterized member of its chemical family. Its structural flexibility and stable nature provide a foundation for investigating the interplay between alkali metal cations and zinc-chalcogenide frameworks.
Key Properties
Cross-validated computational properties for Na2ZnSe2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Na2ZnSe2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Na2ZnSe2, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 2.14 | 0.0000 | -3.305 | 3.80 |
| — | — | 2.03 | 0.0000 | -0.986 | — |
| P21/c (No. 14) | monoclinic | 2.38 | 0.0010 | -3.304 | 3.75 |
| P21/c (No. 14) | monoclinic | 1.79 | 0.0014 | -0.991 | — |
| Ibam (No. 72) | orthorhombic | 1.96 | 0.0037 | -0.988 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 3.69 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.69 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.57 |
| Ibam (No. 72) | orthorhombic | — | — | — | 3.62 |
| Ibam (No. 72) | orthorhombic | — | — | — | 3.75 |
| Ibam (No. 72) | orthorhombic | — | — | — | 3.75 |
Applications
Where Na2ZnSe2 is used.
Frequently Asked Questions
Common questions about Na2ZnSe2, answered from cross-validated data.
What is Na2ZnSe2?
Na2ZnSe2 is a thermodynamically stable semiconducting ternary chalcogenide composed of sodium, zinc, and selenium.
What is Na2ZnSe2 used for?
What is the band gap of Na2ZnSe2?
Is Na2ZnSe2 a metal, semiconductor, or insulator?
Is Na2ZnSe2 thermodynamically stable?
What is the crystal structure of Na2ZnSe2?
What is the density of Na2ZnSe2?
How many polymorphs of Na2ZnSe2 are known?
What elements does Na2ZnSe2 contain?
Where does the data for Na2ZnSe2 come from?
How It Compares
As a stable ternary chalcogenide, Na2ZnSe2 serves as a representative example of the structural diversity found in alkali-zinc-selenide systems. It occupies a distinct position in the chemical space of its class, offering a baseline for understanding the electronic and structural trends that govern similar semiconducting quaternary or ternary compounds.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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