TlP5
TlP5 is a stable semiconducting compound composed of thallium and phosphorus.
About TlP5
TlP5 is a binary phosphide characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement of thallium and phosphorus atoms.
The compound is notable for its structural diversity, with multiple reported configurations across crystallographic databases. This versatility makes it an intriguing subject for investigating the fundamental physics of thallium-based semiconductors.
Key Properties
Cross-validated computational properties for TlP5, 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 TlP5. 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 TlP5, 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. |
|---|---|---|---|---|---|
| — | — | 1.19 | 0.0000 | -0.234 | — |
| Pmc21 (No. 26) | orthorhombic | 1.18 | 0.0000 | -16.409 | 4.19 |
| Pmc21 (No. 26) | orthorhombic | 1.13 | 0.0000 | -0.041 | — |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 4.40 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 4.06 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 4.13 |
| Pmc21 (No. 26) | orthorhombic | — | — | — | 4.19 |
Frequently Asked Questions
Common questions about TlP5, answered from cross-validated data.
What is TlP5?
TlP5 is a stable semiconducting compound composed of thallium and phosphorus.
What is the band gap of TlP5?
Is TlP5 a metal, semiconductor, or insulator?
Is TlP5 thermodynamically stable?
What is the crystal structure of TlP5?
What is the density of TlP5?
How many polymorphs of TlP5 are known?
What elements does TlP5 contain?
Where does the data for TlP5 come from?
How It Compares
As a distinct binary phosphide, TlP5 occupies a unique position in the landscape of thallium-phosphorus materials. Its stability on the convex hull distinguishes it as a reliable candidate for further experimental characterization compared to less stable or metastable phases within the broader family of metal phosphides.
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)
- 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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