TaV
TaV is a metallic binary compound consisting of tantalum and vanadium that exhibits structural complexity despite being thermodynamically unstable.
About TaV
TaV is a binary metallic compound formed from the transition metals tantalum and vanadium. As a metallic system, it exhibits characteristic electronic behavior associated with its elemental constituents, lacking a band gap and demonstrating conductive properties typical of intermetallic phases. Despite its metallic nature, computational analysis indicates that TaV sits above the thermodynamic hull, suggesting it is a metastable or unstable phase. Nevertheless, it remains a subject of significant interest in materials science, with numerous reported structures documented across major crystallographic databases.
Key Properties
Cross-validated computational properties for TaV, aggregated across 5 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 TaV. 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 TaV, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0285 | -0.066 | — |
| — | — | 0.00 | 0.0423 | -0.052 | — |
| — | — | 0.00 | 0.0443 | -0.050 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0863 | 0.011 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0915 | 0.016 | — |
| — | — | 0.00 | 0.1241 | 0.030 | — |
| — | — | 0.00 | 0.1306 | 0.036 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.1479 | 0.073 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.1635 | -31.260 | 11.96 |
| — | — | 0.00 | 0.3595 | 0.265 | — |
| — | — | 0.00 | 0.4338 | 0.339 | — |
| — | — | 0.00 | 0.4813 | 0.387 | — |
Frequently Asked Questions
Common questions about TaV, answered from cross-validated data.
What is TaV?
TaV is a metallic binary compound consisting of tantalum and vanadium that exhibits structural complexity despite being thermodynamically unstable.
What is the band gap of TaV?
Is TaV a metal, semiconductor, or insulator?
Is TaV thermodynamically stable?
How many polymorphs of TaV are known?
What elements does TaV contain?
Where does the data for TaV come from?
How It Compares
As a binary transition metal system, TaV represents a distinct combination of refractory and group five elements. While it does not belong to a strictly defined class in this context, it serves as a case study for the structural complexity and metastability often found in tantalum-vanadium intermetallic combinations.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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