CaV6O11F
CaV6O11F is a semiconducting calcium vanadium oxyfluoride compound recognized in structural databases for its complex atomic arrangement.
About CaV6O11F
CaV6O11F is a complex inorganic compound composed of calcium, vanadium, oxygen, and fluorine. As a semiconducting material, it represents a unique intersection of transition metal chemistry and halide-doped oxide frameworks, offering a distinct electronic profile for exploratory materials research.
While the compound is currently identified as being above the thermodynamic hull, its existence in reported structural databases highlights its significance in the study of metastable phases. Understanding the synthesis and stability of such vanadium-based systems is essential for advancing the design of functional materials with tailored electronic properties.
Key Properties
Cross-validated computational properties for CaV6O11F, 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.
Reported Structures
Lowest-energy structures reported for CaV6O11F, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 1.02 | 0.2016 | -8.459 | 3.89 |
| P1 (No. 1) | triclinic | 1.20 | 0.2050 | -8.455 | 3.90 |
| P1 (No. 1) | triclinic | 0.45 | 0.2081 | -8.452 | 3.90 |
| Amm2 (No. 38) | orthorhombic | 0.94 | 0.2164 | -8.444 | 3.87 |
| P1 (No. 1) | triclinic | 0.72 | 0.2520 | -8.408 | 3.57 |
| P1 (No. 1) | Triclinic | — | — | — | 3.89 |
| P1 (No. 1) | Triclinic | — | — | — | 4.07 |
| P1 (No. 1) | Triclinic | — | — | — | 4.30 |
| P1 (No. 1) | Triclinic | — | — | — | 3.90 |
| P1 (No. 1) | Triclinic | — | — | — | 4.31 |
| P1 (No. 1) | Triclinic | — | — | — | 3.90 |
| P1 (No. 1) | Triclinic | — | — | — | 4.12 |
Applications
Where CaV6O11F is used.
Frequently Asked Questions
Common questions about CaV6O11F, answered from cross-validated data.
What is CaV6O11F?
CaV6O11F is a semiconducting calcium vanadium oxyfluoride compound recognized in structural databases for its complex atomic arrangement.
What is CaV6O11F used for?
What is the band gap of CaV6O11F?
Is CaV6O11F a metal, semiconductor, or insulator?
Is CaV6O11F thermodynamically stable?
What is the crystal structure of CaV6O11F?
What is the density of CaV6O11F?
How many polymorphs of CaV6O11F are known?
What elements does CaV6O11F contain?
Where does the data for CaV6O11F come from?
How It Compares
As a specialized vanadium oxyfluoride, this compound serves as a unique case study within the broader landscape of complex transition metal oxides and halides, representing a distinct structural arrangement that warrants further investigation into its synthesis pathways and potential for stabilization.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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