CaVO3
CaVO3 is a semiconducting calcium vanadium oxide that is considered a viable target for experimental synthesis.
About CaVO3
CaVO3 is a complex oxide composed of calcium, vanadium, and oxygen. As a semiconducting material, it represents an interesting candidate for electronic and structural investigations in solid-state chemistry.
Its status as a near-hull compound suggests that it is likely synthesizable under appropriate laboratory conditions. With multiple reported structures across various databases, it serves as a subject of interest for researchers studying vanadium-based oxides and their potential physical properties.
Key Properties
Cross-validated computational properties for CaVO3, 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 CaVO3. 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 CaVO3, 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 | 0.00 | 0.0000 | -3.012 | — |
| Pnma (No. 62) | orthorhombic | 0.43 | 0.0012 | -8.123 | 4.30 |
| — | — | 0.32 | 0.0033 | -2.897 | — |
| P21/c (No. 14) | monoclinic | 0.26 | 0.0088 | -8.115 | 4.11 |
| — | — | 0.00 | 0.0148 | -2.886 | — |
| — | — | 0.00 | 0.0261 | -2.874 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0356 | -2.976 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0430 | -2.969 | — |
| — | — | 1.11 | 0.0478 | -2.853 | — |
| — | — | 0.00 | 0.0525 | -2.848 | — |
| — | — | 0.00 | 0.0616 | -2.839 | — |
| — | — | 0.00 | 0.0867 | -2.814 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaVO3.
Applications
Where CaVO3 is used.
Frequently Asked Questions
Common questions about CaVO3, answered from cross-validated data.
What is CaVO3?
CaVO3 is a semiconducting calcium vanadium oxide that is considered a viable target for experimental synthesis.
What is CaVO3 used for?
What is the band gap of CaVO3?
Is CaVO3 a metal, semiconductor, or insulator?
Is CaVO3 thermodynamically stable?
What is the crystal structure of CaVO3?
How many polymorphs of CaVO3 are known?
How is CaVO3 synthesized?
What elements does CaVO3 contain?
Where does the data for CaVO3 come from?
How It Compares
As a standalone entry in this specific structural assessment, CaVO3 serves as a foundational example of vanadium-based oxide chemistry, providing a baseline for understanding how calcium-vanadium-oxygen systems behave in the solid state.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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