CaWO2
CaWO2 is a semiconducting ternary oxide of calcium and tungsten that exhibits structural complexity and is generally considered thermodynamically unstable.
About CaWO2
CaWO2 is a ternary oxide composed of calcium, tungsten, and oxygen. As a semiconducting material, it represents a complex arrangement of elements that has been the subject of significant structural investigation across multiple computational databases.
Due to its position relative to the thermodynamic hull, this compound is considered metastable or unstable under standard conditions. Its existence in numerous reported structures highlights the intricate nature of the calcium-tungsten-oxygen system and the challenges in synthesizing such phases.
Key Properties
Cross-validated computational properties for CaWO2, aggregated across 4 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 CaWO2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 1.60 | 0.2692 | -8.887 | 7.20 |
| I41/amd (No. 141) | tetragonal | 0.93 | 0.2712 | -8.885 | 7.22 |
| Pnma (No. 62) | orthorhombic | 1.57 | 0.2868 | -8.870 | 8.22 |
| Pmmn (No. 59) | orthorhombic | 1.59 | 0.3132 | -8.843 | 7.13 |
| P1 (No. 1) | triclinic | 0.16 | 0.3185 | -9.068 | 8.05 |
| P1 (No. 1) | triclinic | 1.06 | 0.3197 | -8.837 | 7.21 |
| Cmcm (No. 63) | orthorhombic | 1.06 | 0.3275 | -8.829 | 8.14 |
| R-3m (No. 166) | trigonal | 0.00 | 0.3314 | -9.055 | 6.76 |
| P1 (No. 1) | triclinic | 0.42 | 0.3748 | -8.782 | 7.19 |
| R3m (No. 160) | trigonal | 0.99 | 0.3921 | -8.764 | 7.07 |
| P1 (No. 1) | triclinic | 1.19 | 0.4775 | -8.679 | 7.34 |
| Cm (No. 8) | monoclinic | 0.04 | 0.4776 | -8.679 | 7.41 |
Frequently Asked Questions
Common questions about CaWO2, answered from cross-validated data.
What is CaWO2?
CaWO2 is a semiconducting ternary oxide of calcium and tungsten that exhibits structural complexity and is generally considered thermodynamically unstable.
What is the band gap of CaWO2?
Is CaWO2 a metal, semiconductor, or insulator?
Is CaWO2 thermodynamically stable?
What is the crystal structure of CaWO2?
What is the density of CaWO2?
How many polymorphs of CaWO2 are known?
What elements does CaWO2 contain?
Where does the data for CaWO2 come from?
How It Compares
As a unique ternary oxide, CaWO2 occupies a specialized niche in materials science. Without direct structural siblings, it serves as a critical case study for understanding the formation and stability of complex calcium-based tungsten oxides that deviate from more common stoichiometric ratios.
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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