Tl3PO4
Tl3PO4 is a thermodynamically stable, semiconducting phosphate compound used in fundamental materials science research.
About Tl3PO4
Tl3PO4 is a distinct phosphate compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system, supported by multiple documented structural variations across research databases. Its stability makes it a compelling subject for fundamental studies in solid-state chemistry and materials science. The compound serves as a key reference point for understanding the interplay between heavy metal cations and phosphate polyanions in crystalline lattices. Its predictable structural behavior provides a foundation for exploring the electronic properties of thallium-based inorganic materials in various experimental contexts.
Key Properties
Cross-validated computational properties for Tl3PO4, 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 Tl3PO4. 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 Tl3PO4, 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. |
|---|---|---|---|---|---|
| P63 (No. 173) | hexagonal | 2.70 | 0.0000 | -1.622 | — |
| P63 (No. 173) | hexagonal | 2.64 | 0.0000 | -5.935 | 7.42 |
| — | — | 2.54 | 0.0033 | -1.777 | — |
| — | — | 2.30 | 0.0427 | -1.737 | — |
| — | — | 2.25 | 0.0640 | -1.716 | — |
| — | — | 2.41 | 0.0662 | -1.714 | — |
| P63 (No. 173) | hexagonal | — | — | — | 7.05 |
| P63 (No. 173) | hexagonal | — | — | — | 6.79 |
| P63 (No. 173) | hexagonal | — | — | — | 6.63 |
Applications
Where Tl3PO4 is used.
Frequently Asked Questions
Common questions about Tl3PO4, answered from cross-validated data.
What is Tl3PO4?
Tl3PO4 is a thermodynamically stable, semiconducting phosphate compound used in fundamental materials science research.
What is Tl3PO4 used for?
What is the band gap of Tl3PO4?
Is Tl3PO4 a metal, semiconductor, or insulator?
Is Tl3PO4 thermodynamically stable?
What is the crystal structure of Tl3PO4?
How many polymorphs of Tl3PO4 are known?
What elements does Tl3PO4 contain?
Where does the data for Tl3PO4 come from?
How It Compares
As a thermodynamically stable member of its chemical family, Tl3PO4 serves as a benchmark for stability in its class, offering a well-defined structural profile that helps researchers map the broader landscape of thallium phosphate compounds.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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