Sr2CaWO6
This compound is a complex oxide belonging to the double perovskite family. It is primarily investigated for its structural and electronic properties in advanced materials research, particularly for potential use in solid-state devices.
CaOSrW
Overview
Key Properties
Cross-validated computational properties for Sr2CaWO6, 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.
3.16–3.53 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
12
3 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Sr2CaWO6, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.53 | 0.0000 | -7.853 | 5.71 |
| I4/m (No. 87) | tetragonal | 3.46 | 0.0208 | -7.832 | 5.72 |
| Pmmn (No. 59) | orthorhombic | 3.37 | 0.0684 | -7.784 | 5.51 |
| Pmm2 (No. 25) | orthorhombic | 3.16 | 0.0729 | -7.780 | 5.57 |
| Fm-3m (No. 225) | cubic | 3.23 | 0.0730 | -7.780 | 5.60 |
| Fm-3m (No. 225) | — | — | — | — | — |
| I4/m (No. 87) | Tetragonal | — | — | — | 5.72 |
| I4/m (No. 87) | Tetragonal | — | — | — | 5.87 |
| I4/m (No. 87) | Tetragonal | — | — | — | 6.14 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 5.72 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 5.57 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 6.02 |
Uses
Applications
Where Sr2CaWO6 is used.
Solid oxide fuel cellsPhosphor materialsDielectric research
Reference
Frequently Asked Questions
Common questions about Sr2CaWO6, answered from cross-validated data.
What is Sr2CaWO6?
This compound is a complex oxide belonging to the double perovskite family. It is primarily investigated for its structural and electronic properties in advanced materials research, particularly for potential use in solid-state devices.
What is Sr2CaWO6 used for?
Sr2CaWO6 is used in solid oxide fuel cells, phosphor materials, and dielectric research.
What is the band gap of Sr2CaWO6?
Sr2CaWO6 has a DFT-computed band gap of 3.16–3.53 eV across 12 reported structures.
Is Sr2CaWO6 a metal, semiconductor, or insulator?
With a wide band gap up to 3.53 eV it is an insulator / wide-band-gap material.
Is Sr2CaWO6 thermodynamically stable?
Yes — Sr2CaWO6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Sr2CaWO6?
The lowest-energy reported polymorph of Sr2CaWO6 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Sr2CaWO6?
The computed density of the ground-state structure of Sr2CaWO6 is 5.71 g/cm³.
How many polymorphs of Sr2CaWO6 are known?
12 structures of Sr2CaWO6 are reported across 3 databases, spanning 5 distinct space groups.
What elements does Sr2CaWO6 contain?
Sr2CaWO6 contains Ca, O, Sr, and W (4 elements).
Where does the data for Sr2CaWO6 come from?
Sr2CaWO6 data is cross-referenced from materials_project, jarvis, mpaloe.
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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