Tl4V2O7
Tl4V2O7 is a thermodynamically stable, semiconducting thallium vanadate compound.
About Tl4V2O7
Tl4V2O7 is a complex thallium vanadium oxide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within the thallium-vanadium-oxygen system. Its structural integrity makes it a subject of interest for researchers investigating stable ternary oxides with specific electronic properties. The compound has been identified across multiple structural databases, highlighting its significance in solid-state chemistry.
Key Properties
Cross-validated computational properties for Tl4V2O7, 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 Tl4V2O7. 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 Tl4V2O7, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 2.61 | 0.0000 | -6.614 | 7.21 |
| — | — | 2.56 | 0.0000 | -1.769 | — |
| P-3m1 (No. 164) | trigonal | 2.46 | 0.0000 | -1.838 | — |
| — | — | 2.50 | 0.0240 | -1.745 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 7.25 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.71 |
| P-3m1 (No. 164) | trigonal | — | — | — | 6.90 |
| P-3m1 (No. 164) | trigonal | — | — | — | 7.24 |
Frequently Asked Questions
Common questions about Tl4V2O7, answered from cross-validated data.
What is Tl4V2O7?
Tl4V2O7 is a thermodynamically stable, semiconducting thallium vanadate compound.
What is the band gap of Tl4V2O7?
Is Tl4V2O7 a metal, semiconductor, or insulator?
Is Tl4V2O7 thermodynamically stable?
What is the crystal structure of Tl4V2O7?
What is the density of Tl4V2O7?
How many polymorphs of Tl4V2O7 are known?
What elements does Tl4V2O7 contain?
Where does the data for Tl4V2O7 come from?
How It Compares
As a stable ternary oxide, Tl4V2O7 serves as a representative example of how heavy metal cations like thallium can stabilize vanadium-based anionic frameworks. Without direct structural siblings in this specific class, it stands as a baseline for understanding the interplay between thallium's unique electronic configuration and the structural diversity of vanadate networks.
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)
- 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)
- 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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