TlVO3
TlVO3 is a semiconducting thallium vanadate compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
About TlVO3
TlVO3 is a complex inorganic compound composed of thallium, vanadium, and oxygen. It exhibits semiconducting electronic properties, making it an interesting subject for investigations into the transport behavior of metal vanadates.
Because it is situated near the thermodynamic hull, the material is considered a viable candidate for laboratory synthesis. Its structural diversity, evidenced by multiple reported configurations, suggests a complex potential energy landscape that warrants further experimental exploration.
Key Properties
Cross-validated computational properties for TlVO3, 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 TlVO3. 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 TlVO3, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 2.58 | 0.0000 | -2.076 | — |
| — | — | 2.67 | 0.0013 | -1.968 | — |
| Pbcm (No. 57) | orthorhombic | 2.98 | 0.0063 | -7.269 | 6.07 |
| — | — | 2.34 | 0.0173 | -1.953 | — |
| — | — | 0.74 | 0.1078 | -1.862 | — |
| — | — | 0.82 | 0.1482 | -1.822 | — |
| — | — | 0.00 | 0.2158 | -1.754 | — |
| — | — | 0.00 | 0.2701 | -1.700 | — |
| — | — | 0.00 | 0.2706 | -1.699 | — |
| — | — | 0.00 | 0.2718 | -1.698 | — |
| — | — | 0.00 | 0.2725 | -1.697 | — |
| — | — | 0.00 | 0.2726 | -1.697 | — |
Applications
Where TlVO3 is used.
Frequently Asked Questions
Common questions about TlVO3, answered from cross-validated data.
What is TlVO3?
TlVO3 is a semiconducting thallium vanadate compound that is considered likely to be synthesizable due to its favorable thermodynamic stability.
What is TlVO3 used for?
What is the band gap of TlVO3?
Is TlVO3 a metal, semiconductor, or insulator?
Is TlVO3 thermodynamically stable?
What is the crystal structure of TlVO3?
How many polymorphs of TlVO3 are known?
What elements does TlVO3 contain?
Where does the data for TlVO3 come from?
How It Compares
As a distinct thallium-based vanadate, TlVO3 represents a specialized member of the broader family of ternary metal oxides. It serves as a unique case study in how the inclusion of heavy, post-transition metal cations like thallium influences the structural stability and electronic band structure of vanadium-oxygen frameworks.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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