CaWO3
CaWO3 is a metastable semiconducting ternary oxide of calcium and tungsten.
About CaWO3
CaWO3 is a complex oxide composed of calcium, tungsten, and oxygen. As a metastable material, it represents a unique structural arrangement that offers interesting possibilities for researchers studying non-equilibrium phases in solid-state chemistry. Its semiconducting nature makes it a subject of interest for those investigating tunable electronic properties in transition metal oxides. Given the multiple reported structural variations, this compound is a versatile candidate for experimental and computational studies aimed at understanding phase stability. Its behavior under various conditions provides valuable insights into the broader landscape of ternary oxide systems.
Key Properties
Cross-validated computational properties for CaWO3, 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 CaWO3. 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 CaWO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.98 | 0.0536 | -8.573 | 7.06 |
| — | — | 0.00 | 0.2101 | -2.568 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.2205 | -8.406 | 6.52 |
| — | — | 0.00 | 0.2251 | -2.553 | — |
| — | — | 0.00 | 0.2351 | -2.543 | — |
| — | — | 0.00 | 0.2374 | -2.540 | — |
| — | — | 0.00 | 0.2386 | -2.539 | — |
| — | — | 0.00 | 0.2392 | -2.538 | — |
| — | — | 0.00 | 0.2587 | -2.519 | — |
| — | — | 0.00 | 0.2654 | -2.512 | — |
| — | — | 0.00 | 0.2668 | -2.511 | — |
| — | — | 0.00 | 0.2672 | -2.510 | — |
Applications
Where CaWO3 is used.
Frequently Asked Questions
Common questions about CaWO3, answered from cross-validated data.
What is CaWO3?
CaWO3 is a metastable semiconducting ternary oxide of calcium and tungsten.
What is CaWO3 used for?
What is the band gap of CaWO3?
Is CaWO3 a metal, semiconductor, or insulator?
Is CaWO3 thermodynamically stable?
What is the crystal structure of CaWO3?
What is the density of CaWO3?
How many polymorphs of CaWO3 are known?
What elements does CaWO3 contain?
Where does the data for CaWO3 come from?
How It Compares
As a metastable semiconducting oxide, CaWO3 occupies a distinct niche in the study of calcium-tungsten-oxygen systems. While many related oxides are highly stable, the metastability of this compound suggests a more complex synthesis pathway, marking it as a specialized material for researchers focused on structural diversity and electronic modulation.
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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