Ca4O28V12
Ca4O28V12 is a semiconducting calcium vanadate oxide that is considered a viable target for laboratory synthesis due to its favorable thermodynamic stability.
About Ca4O28V12
Ca4O28V12 is a complex oxide composed of calcium, vanadium, and oxygen. As a semiconducting material that sits near the thermodynamic stability hull, it represents a promising candidate for experimental synthesis and characterization within the broader family of vanadium-based oxides.
Its structural diversity is highlighted by its presence in multiple database entries, indicating a rich landscape of possible atomic arrangements. This compound is significant for researchers exploring tunable electronic properties in transition metal oxides where vanadium oxidation states can be carefully modulated.
Key Properties
Cross-validated computational properties for Ca4O28V12, 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 Ca4O28V12, 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 | 2.62 | 0.0136 | -8.520 | 3.30 |
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Applications
Where Ca4O28V12 is used.
Frequently Asked Questions
Common questions about Ca4O28V12, answered from cross-validated data.
What is Ca4O28V12?
Ca4O28V12 is a semiconducting calcium vanadate oxide that is considered a viable target for laboratory synthesis due to its favorable thermodynamic stability.
What is Ca4O28V12 used for?
What is the band gap of Ca4O28V12?
Is Ca4O28V12 a metal, semiconductor, or insulator?
Is Ca4O28V12 thermodynamically stable?
What is the crystal structure of Ca4O28V12?
What is the density of Ca4O28V12?
How many polymorphs of Ca4O28V12 are known?
What elements does Ca4O28V12 contain?
Where does the data for Ca4O28V12 come from?
How It Compares
As a unique member of the calcium vanadate oxide system, this compound serves as a critical reference point for understanding the stability limits of complex ternary oxides. Its near-hull status suggests it occupies a strategic position in the phase space, offering a distinct structural architecture compared to simpler binary or ternary oxides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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