O3PTl
O3PTl is a thermodynamically stable, insulating ternary oxide compound.
About O3PTl
O3PTl is a distinct inorganic compound characterized by its insulating electronic nature and wide band gap. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline configuration that maintains structural integrity under standard conditions.
This material is of significant interest for researchers investigating specialized dielectric or optical components. Its stability suggests potential for applications where reliable performance in insulating environments is required, marking it as a noteworthy subject for further experimental characterization.
Key Properties
Cross-validated computational properties for O3PTl, 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 O3PTl. 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 O3PTl, 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-421c (No. 114) | tetragonal | 3.67 | 0.0000 | -6.784 | 5.89 |
| Pbcn (No. 60) | orthorhombic | 3.73 | 0.0124 | -6.771 | 5.56 |
| — | — | — | — | — | 6.51 |
| No. 0 | unknown | — | — | — | 1.45 |
| — | — | — | — | — | 6.51 |
Applications
Where O3PTl is used.
Frequently Asked Questions
Common questions about O3PTl, answered from cross-validated data.
What is O3PTl?
O3PTl is a thermodynamically stable, insulating ternary oxide compound.
What is O3PTl used for?
What is the band gap of O3PTl?
Is O3PTl a metal, semiconductor, or insulator?
Is O3PTl thermodynamically stable?
What is the crystal structure of O3PTl?
What is the density of O3PTl?
How many polymorphs of O3PTl are known?
What elements does O3PTl contain?
Where does the data for O3PTl come from?
How It Compares
As a unique member of its chemical system, O3PTl serves as a foundational reference point for understanding the interplay between thallium, phosphorus, and oxygen. Without direct structural siblings in this specific class, it stands as a primary example of stable ternary oxide formation in this compositional space.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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