H10O16P4Tl2
This compound is a thallium-containing phosphate hydrate. It is primarily studied in the context of inorganic chemistry research and specialized materials synthesis.
HOPTl
Overview
Key Properties
Cross-validated computational properties for H10O16P4Tl2, 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.
5.11 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for H10O16P4Tl2, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 5.11 | 0.0000 | -6.269 | 3.39 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | — | — | — | — | — |
Uses
Applications
Where H10O16P4Tl2 is used.
Inorganic chemical researchMaterials science studies
Reference
Frequently Asked Questions
Common questions about H10O16P4Tl2, answered from cross-validated data.
What is H10O16P4Tl2?
This compound is a thallium-containing phosphate hydrate. It is primarily studied in the context of inorganic chemistry research and specialized materials synthesis.
More questions
What is H10O16P4Tl2 used for?
H10O16P4Tl2 is used in inorganic chemical research and materials science studies.
What is the band gap of H10O16P4Tl2?
H10O16P4Tl2 has a DFT-computed band gap of 5.11 eV across 3 reported structures.
Is H10O16P4Tl2 a metal, semiconductor, or insulator?
With a wide band gap up to 5.11 eV it is an insulator / wide-band-gap material.
Is H10O16P4Tl2 thermodynamically stable?
Yes — H10O16P4Tl2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of H10O16P4Tl2?
The lowest-energy reported polymorph of H10O16P4Tl2 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of H10O16P4Tl2?
The computed density of the ground-state structure of H10O16P4Tl2 is 3.39 g/cm³.
How many polymorphs of H10O16P4Tl2 are known?
3 structures of H10O16P4Tl2 are reported across 3 databases, spanning 1 distinct space group.
What elements does H10O16P4Tl2 contain?
H10O16P4Tl2 contains H, O, P, and Tl (4 elements).
Where does the data for H10O16P4Tl2 come from?
H10O16P4Tl2 data is cross-referenced from materials_project, nomad, aflow.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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