Ca2O5W
Ca2O5W is a wide-gap insulating calcium tungsten oxide that is theoretically stable and likely synthesizable.
About Ca2O5W
Ca2O5W is a complex calcium-based oxide containing tungsten, characterized by its wide-gap insulating electronic nature. As a material that resides near the thermodynamic hull, it is considered a promising candidate for successful laboratory synthesis and subsequent experimental characterization.
Its structural complexity is highlighted by the presence of multiple reported configurations across various databases. This diversity in structural data makes it an intriguing subject for computational studies aimed at understanding the stability and potential functional properties of ternary metal oxides.
Key Properties
Cross-validated computational properties for Ca2O5W, 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 Ca2O5W, 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 | 3.28 | 0.0189 | -8.143 | 5.52 |
| Pnma (No. 62) | orthorhombic | 3.14 | 0.0593 | -8.102 | 5.33 |
| Ima2 (No. 46) | orthorhombic | 0.00 | 0.2619 | -7.900 | 4.87 |
| — | — | — | — | — | 4.61 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where Ca2O5W is used.
Frequently Asked Questions
Common questions about Ca2O5W, answered from cross-validated data.
What is Ca2O5W?
Ca2O5W is a wide-gap insulating calcium tungsten oxide that is theoretically stable and likely synthesizable.
What is Ca2O5W used for?
What is the band gap of Ca2O5W?
Is Ca2O5W a metal, semiconductor, or insulator?
Is Ca2O5W thermodynamically stable?
What is the crystal structure of Ca2O5W?
What is the density of Ca2O5W?
How many polymorphs of Ca2O5W are known?
What elements does Ca2O5W contain?
Where does the data for Ca2O5W come from?
How It Compares
As a distinct ternary oxide, Ca2O5W represents a specific stoichiometry within the broader landscape of calcium tungstate systems. While it currently stands as a unique entry in this classification, its near-hull stability positions it as a significant point of interest for researchers mapping the phase space of complex metal oxides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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