CaV2O4
CaV2O4 is a thermodynamically stable semiconducting oxide used in fundamental materials research.
About CaV2O4
CaV2O4 is a thermodynamically stable inorganic oxide that sits firmly on the convex hull, indicating robust structural integrity. As a semiconducting material, it offers a unique electronic profile that makes it a subject of interest for fundamental solid-state research and potential functional device integration.
Given its status as a well-documented material with numerous reported structures across major databases, this compound serves as a critical reference point for researchers studying vanadium-based oxides. Its stable nature allows for consistent investigation into its physical properties and performance in various material science contexts.
Key Properties
Cross-validated computational properties for CaV2O4, 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 CaV2O4. 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 CaV2O4, 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. |
|---|---|---|---|---|---|
| — | — | 1.03 | 0.0000 | -2.838 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -8.511 | 4.64 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0011 | -2.747 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0011 | -2.747 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0105 | -2.738 | — |
| P21 (No. 4) | monoclinic | 0.26 | 0.0125 | -8.498 | 4.10 |
| I41/amd (No. 141) | tetragonal | 0.00 | 0.0285 | -8.482 | 3.87 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0295 | -8.481 | 4.08 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0298 | -8.481 | 3.86 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0306 | -8.480 | 4.41 |
| — | — | 0.56 | 0.0316 | -2.807 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0364 | -2.712 | — |
Applications
Where CaV2O4 is used.
Frequently Asked Questions
Common questions about CaV2O4, answered from cross-validated data.
What is CaV2O4?
CaV2O4 is a thermodynamically stable semiconducting oxide used in fundamental materials research.
What is CaV2O4 used for?
What is the band gap of CaV2O4?
Is CaV2O4 a metal, semiconductor, or insulator?
Is CaV2O4 thermodynamically stable?
What is the crystal structure of CaV2O4?
What is the density of CaV2O4?
How many polymorphs of CaV2O4 are known?
What elements does CaV2O4 contain?
Where does the data for CaV2O4 come from?
How It Compares
As a distinct vanadium-based oxide, CaV2O4 represents a stable structural archetype within its chemical family. It serves as a primary example of how calcium and vanadium can arrange into a thermodynamically favored lattice, providing a baseline for understanding the electronic behavior of similar transition metal oxides.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
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