Ca2V3O8
Ca2V3O8 is a stable semiconducting calcium vanadium oxide used in materials science research.
About Ca2V3O8
Ca2V3O8 is a complex oxide composed of calcium, vanadium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within the calcium-vanadium-oxygen system, making it a reliable subject for fundamental materials research.
Exhibiting semiconducting electronic character, this compound is of interest for its potential integration into electronic or optoelectronic devices. Its existence across multiple reported structures highlights its structural versatility and importance in understanding phase stability in transition metal oxides.
Key Properties
Cross-validated computational properties for Ca2V3O8, 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 Ca2V3O8, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.50 | 0.0000 | -8.312 | 3.82 |
| P63 (No. 173) | hexagonal | 1.90 | 0.0846 | -8.228 | 3.56 |
| P63mc (No. 186) | hexagonal | 1.66 | 0.0972 | -8.215 | 3.57 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.67 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.00 |
| P63 (No. 173) | Hexagonal | — | — | — | 3.56 |
| P63 (No. 173) | Hexagonal | — | — | — | 3.68 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.80 |
| P63 (No. 173) | Hexagonal | — | — | — | 3.84 |
Applications
Where Ca2V3O8 is used.
Frequently Asked Questions
Common questions about Ca2V3O8, answered from cross-validated data.
What is Ca2V3O8?
Ca2V3O8 is a stable semiconducting calcium vanadium oxide used in materials science research.
What is Ca2V3O8 used for?
What is the band gap of Ca2V3O8?
Is Ca2V3O8 a metal, semiconductor, or insulator?
Is Ca2V3O8 thermodynamically stable?
What is the crystal structure of Ca2V3O8?
What is the density of Ca2V3O8?
How many polymorphs of Ca2V3O8 are known?
What elements does Ca2V3O8 contain?
Where does the data for Ca2V3O8 come from?
How It Compares
As a thermodynamically stable oxide, Ca2V3O8 serves as a benchmark for stability within the broader landscape of calcium-vanadium-based materials. It occupies a distinct position in the phase space, providing a foundational reference point for researchers investigating the electronic and structural evolution of similar ternary oxide systems.
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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