TlPO4
TlPO4 is a thermodynamically stable thallium phosphate semiconductor characterized by diverse structural arrangements.
About TlPO4
TlPO4 is a thallium-based phosphate compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline material of interest for fundamental solid-state research.
With multiple reported structures across various databases, this compound demonstrates significant structural diversity. Its stability and electronic profile make it a noteworthy subject for investigating the interplay between heavy metal cations and phosphate polyanions in inorganic frameworks.
Key Properties
Cross-validated computational properties for TlPO4, 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 TlPO4. 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 TlPO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.05 | 0.0000 | -1.911 | — |
| Cmcm (No. 63) | orthorhombic | 0.75 | 0.0000 | -1.672 | — |
| Cmcm (No. 63) | orthorhombic | 0.72 | 0.0000 | -6.655 | 6.33 |
| Pbcn (No. 60) | orthorhombic | 0.40 | 0.0273 | -1.644 | — |
| P21/c (No. 14) | monoclinic | 0.59 | 0.0657 | -6.589 | 6.38 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.51 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.56 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.38 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.02 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.91 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.19 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 6.51 |
Applications
Where TlPO4 is used.
Frequently Asked Questions
Common questions about TlPO4, answered from cross-validated data.
What is TlPO4?
TlPO4 is a thermodynamically stable thallium phosphate semiconductor characterized by diverse structural arrangements.
What is TlPO4 used for?
What is the band gap of TlPO4?
Is TlPO4 a metal, semiconductor, or insulator?
Is TlPO4 thermodynamically stable?
What is the crystal structure of TlPO4?
How many polymorphs of TlPO4 are known?
What elements does TlPO4 contain?
Where does the data for TlPO4 come from?
How It Compares
As a standalone representative of its chemical class in this context, TlPO4 serves as a primary example of how thallium can stabilize phosphate-based semiconducting lattices. Its position on the convex hull highlights its reliability as a stable material compared to more transient or metastable phases within the broader landscape of thallium-containing compounds.
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)
- 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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