Ca3V2O8
calcium orthovanadate · tricalcium vanadate
Calcium orthovanadate is a stable, insulating ternary oxide used in solid-state materials research.
About calcium orthovanadate
Calcium orthovanadate is a thermodynamically stable oxide that functions as a wide-gap insulator. Its robust structural framework makes it a significant subject of study for researchers interested in complex ternary oxide systems and their potential for electronic applications.
Because it sits firmly on the convex hull, this compound exhibits excellent stability under standard conditions. Its insulating nature and structural versatility allow it to serve as a foundational material for investigating the interplay between transition metal centers and alkaline earth cations in solid-state chemistry.
Key Properties
Cross-validated computational properties for calcium orthovanadate, 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 Ca3V2O8. 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 Ca3V2O8, 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. |
|---|---|---|---|---|---|
| R3 (No. 146) | trigonal | 3.58 | 0.0000 | -7.916 | 3.08 |
| C2/m (No. 12) | monoclinic | 3.32 | 0.0000 | -3.050 | — |
| — | — | 3.58 | 0.0004 | -2.914 | — |
| — | — | 3.55 | 0.0019 | -2.913 | — |
| R-3m (No. 166) | trigonal | 3.44 | 0.0354 | -7.881 | 3.48 |
| C2/m (No. 12) | monoclinic | 3.48 | 0.0371 | -7.879 | 3.35 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.51 |
| R3c (No. 161) | trigonal | — | — | — | — |
| R-3m (No. 166) | trigonal | — | — | — | 3.59 |
| R-3m (No. 166) | trigonal | — | — | — | 3.35 |
| R3c (No. 161) | trigonal | — | — | — | 3.17 |
| R-3m (No. 166) | trigonal | — | — | — | 3.43 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca3V2O8.
Applications
Where calcium orthovanadate is used.
Frequently Asked Questions
Common questions about calcium orthovanadate, answered from cross-validated data.
What is Ca3V2O8?
Calcium orthovanadate is a stable, insulating ternary oxide used in solid-state materials research.
What is Ca3V2O8 used for?
What is the band gap of Ca3V2O8?
Is Ca3V2O8 a metal, semiconductor, or insulator?
Is Ca3V2O8 thermodynamically stable?
What is the crystal structure of Ca3V2O8?
How many polymorphs of Ca3V2O8 are known?
How is Ca3V2O8 synthesized?
What elements does Ca3V2O8 contain?
Where does the data for Ca3V2O8 come from?
How It Compares
As a stable orthovanadate, this compound serves as a representative benchmark for the structural and electronic behavior of calcium-based transition metal oxides, providing a clear reference point for evaluating the stability of similar ternary oxide phases.
Data sources & attribution
- 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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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