Cr4O28P8Tl4
Cr4O28P8Tl4 is a thermodynamically stable, semiconducting transition-metal phosphate containing chromium and thallium.
About Cr4O28P8Tl4
Cr4O28P8Tl4 is a complex transition-metal phosphate that exhibits semiconducting electronic behavior. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural arrangement within its chemical family, supported by multiple entries across structural databases.
This material is of significant interest in solid-state chemistry due to its unique combination of chromium, thallium, and phosphate units. Its stability and electronic profile make it a compelling subject for researchers investigating the interplay between transition metals and polyanionic frameworks in inorganic materials.
Key Properties
Cross-validated computational properties for Cr4O28P8Tl4, 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.
Reported Structures
Lowest-energy structures reported for Cr4O28P8Tl4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.81 | 0.0000 | -7.716 | 4.63 |
| P21/c (No. 14) | — | — | — | — | — |
| — | — | — | — | — | 4.63 |
Applications
Where Cr4O28P8Tl4 is used.
Frequently Asked Questions
Common questions about Cr4O28P8Tl4, answered from cross-validated data.
What is Cr4O28P8Tl4?
Cr4O28P8Tl4 is a thermodynamically stable, semiconducting transition-metal phosphate containing chromium and thallium.
What is Cr4O28P8Tl4 used for?
What is the band gap of Cr4O28P8Tl4?
Is Cr4O28P8Tl4 a metal, semiconductor, or insulator?
Is Cr4O28P8Tl4 thermodynamically stable?
What is the crystal structure of Cr4O28P8Tl4?
What is the density of Cr4O28P8Tl4?
How many polymorphs of Cr4O28P8Tl4 are known?
What elements does Cr4O28P8Tl4 contain?
Where does the data for Cr4O28P8Tl4 come from?
How It Compares
Within the transition-metal phosphates class.
Unlike the widely utilized olivine-structured battery materials such as LiFePO4, LiMnPO4, and LiCoPO4, which are primarily studied for their electrochemical intercalation properties, Cr4O28P8Tl4 features a more complex structural architecture. While it shares the phosphate-based framework common to compounds like LiCrP2O7 and TiP2O7, its distinct stoichiometry and heavy-metal thallium content differentiate its physical and electronic characteristics from the more common lithium-transition metal phosphate systems.
Related Compounds
Other Transition-Metal Phosphates in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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