Sr2NiWO6
Sr2NiWO6 is a thermodynamically stable semiconducting oxide material.
About Sr2NiWO6
Sr2NiWO6 is a complex oxide characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline material suitable for fundamental studies in solid-state chemistry.
This material is of interest for researchers investigating transition metal oxides with specific electronic configurations. Its structural integrity makes it a reliable candidate for exploring functional properties in advanced oxide-based technologies.
Key Properties
Cross-validated computational properties for Sr2NiWO6, aggregated across 2 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 Sr2NiWO6. 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 Sr2NiWO6, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 2.94 | 0.0000 | -7.779 | 6.65 |
| — | — | 2.99 | 0.0091 | -2.641 | — |
| — | — | 3.01 | 0.0091 | -2.641 | — |
| — | — | 3.00 | 0.0093 | -2.641 | — |
| — | — | 3.01 | 0.0099 | -2.640 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0104 | -7.768 | 6.62 |
| I4/m (No. 87) | tetragonal | 0.20 | 0.0637 | -2.506 | — |
| I4/m (No. 87) | tetragonal | — | — | — | 6.98 |
| Fm-3m (No. 225) | cubic | — | — | — | 6.90 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Sr2NiWO6.
Applications
Where Sr2NiWO6 is used.
Frequently Asked Questions
Common questions about Sr2NiWO6, answered from cross-validated data.
What is Sr2NiWO6?
Sr2NiWO6 is a thermodynamically stable semiconducting oxide material.
What is Sr2NiWO6 used for?
What is the band gap of Sr2NiWO6?
Is Sr2NiWO6 a metal, semiconductor, or insulator?
Is Sr2NiWO6 thermodynamically stable?
What is the crystal structure of Sr2NiWO6?
What is the density of Sr2NiWO6?
How many polymorphs of Sr2NiWO6 are known?
How is Sr2NiWO6 synthesized?
What elements does Sr2NiWO6 contain?
Where does the data for Sr2NiWO6 come from?
How It Compares
As a distinct oxide, Sr2NiWO6 occupies a unique position within the broader family of complex perovskite-related structures. It serves as a foundational example of how transition metal ordering influences the electronic behavior of quaternary oxides.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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