Tl3VO4
Tl3VO4 is a stable, semiconducting thallium vanadate compound used in fundamental solid-state materials research.
About Tl3VO4
Tl3VO4 is a distinct ternary oxide composed of thallium, vanadium, and oxygen. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This compound exhibits semiconducting electronic characteristics, making it an interesting candidate for studies involving electronic transport and solid-state chemistry. Its existence across multiple reported structures highlights its significance within the broader landscape of complex metal vanadates.
Key Properties
Cross-validated computational properties for Tl3VO4, 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 Tl3VO4. 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 Tl3VO4, 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. |
|---|---|---|---|---|---|
| — | — | 2.67 | 0.0000 | -1.613 | — |
| Imm2 (No. 44) | orthorhombic | 2.60 | 0.0000 | -6.170 | 7.71 |
| Imm2 (No. 44) | orthorhombic | 2.56 | 0.0000 | -1.656 | — |
| Imm2 (No. 44) | orthorhombic | 2.54 | 0.0000 | -1.656 | — |
| — | — | 2.37 | 0.0037 | -1.610 | — |
| — | — | 2.63 | 0.0103 | -1.603 | — |
| — | — | 2.34 | 0.0234 | -1.590 | — |
| — | — | 2.47 | 0.0620 | -1.551 | — |
| Imm2 (No. 44) | orthorhombic | — | — | — | 7.14 |
| Imm2 (No. 44) | orthorhombic | — | — | — | 7.66 |
| Imm2 (No. 44) | orthorhombic | — | — | — | 7.35 |
Applications
Where Tl3VO4 is used.
Frequently Asked Questions
Common questions about Tl3VO4, answered from cross-validated data.
What is Tl3VO4?
Tl3VO4 is a stable, semiconducting thallium vanadate compound used in fundamental solid-state materials research.
What is Tl3VO4 used for?
What is the band gap of Tl3VO4?
Is Tl3VO4 a metal, semiconductor, or insulator?
Is Tl3VO4 thermodynamically stable?
What is the crystal structure of Tl3VO4?
What is the density of Tl3VO4?
How many polymorphs of Tl3VO4 are known?
What elements does Tl3VO4 contain?
Where does the data for Tl3VO4 come from?
How It Compares
As a unique member of the vanadate family, Tl3VO4 serves as a foundational example of how heavy metal cations like thallium influence the electronic and structural properties of oxide frameworks. Without direct structural analogs in this specific set, it stands as a primary reference point for understanding the interplay between thallium-based sublattices and vanadium-oxygen coordination environments.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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