Na2ZnSiO4
Na2ZnSiO4 is a thermodynamically stable, wide-gap insulating quaternary oxide used in materials research.
About Na2ZnSiO4
Na2ZnSiO4 is a complex quaternary oxide that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined by a wide-gap insulating nature, making it a subject of interest for researchers investigating dielectric and optical materials.
Due to its structural diversity, this compound has been identified across multiple databases with various reported crystalline arrangements. Its stability and insulating properties suggest potential utility in specialized electronic or ceramic applications where robust, wide-gap materials are required.
Key Properties
Cross-validated computational properties for Na2ZnSiO4, 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 Na2ZnSiO4. 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 Na2ZnSiO4, 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. |
|---|---|---|---|---|---|
| — | — | 3.53 | 0.0000 | -2.384 | — |
| Pc (No. 7) | monoclinic | 3.44 | 0.0000 | -2.300 | — |
| Pc (No. 7) | monoclinic | 3.17 | 0.0000 | -6.133 | 3.41 |
| — | — | 3.42 | 0.0020 | -2.382 | — |
| Pna21 (No. 33) | orthorhombic | 3.13 | 0.0044 | -6.128 | 3.40 |
| — | — | 3.44 | 0.0052 | -2.379 | — |
| Pc (No. 7) | monoclinic | — | — | — | 3.38 |
| Pc (No. 7) | monoclinic | — | — | — | 3.34 |
| Pc (No. 7) | monoclinic | — | — | — | 3.43 |
| Pc (No. 7) | monoclinic | — | — | — | 3.24 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 3.22 |
| Pna21 (No. 33) | orthorhombic | — | — | — | 3.32 |
Applications
Where Na2ZnSiO4 is used.
Frequently Asked Questions
Common questions about Na2ZnSiO4, answered from cross-validated data.
What is Na2ZnSiO4?
Na2ZnSiO4 is a thermodynamically stable, wide-gap insulating quaternary oxide used in materials research.
What is Na2ZnSiO4 used for?
What is the band gap of Na2ZnSiO4?
Is Na2ZnSiO4 a metal, semiconductor, or insulator?
Is Na2ZnSiO4 thermodynamically stable?
What is the crystal structure of Na2ZnSiO4?
How many polymorphs of Na2ZnSiO4 are known?
What elements does Na2ZnSiO4 contain?
Where does the data for Na2ZnSiO4 come from?
How It Compares
As a distinct quaternary oxide, Na2ZnSiO4 represents a stable structural framework within its chemical family. While it currently stands as a unique entry in this context, its position on the convex hull highlights its thermodynamic favorability compared to less stable synthetic alternatives in the broader class of sodium-zinc silicates.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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