Hf2Se6Tl4
This compound is a complex quaternary chalcogenide composed of hafnium, selenium, and thallium. It is primarily studied by researchers in solid-state chemistry for its unique structural properties and potential electronic characteristics.
HfSeTl
Overview
Key Properties
Cross-validated computational properties for Hf2Se6Tl4, aggregated across 4 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.
0.70 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.
4
4 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Hf2Se6Tl4, 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/m (No. 11) | monoclinic | 0.70 | 0.0000 | -5.320 | 7.98 |
| P21/m (No. 11) | — | — | — | — | — |
| — | — | — | — | — | 5.34 |
| No. 0 | unknown | — | — | — | 4.11 |
Uses
Applications
Where Hf2Se6Tl4 is used.
Academic materials researchSolid-state physics studiesExploratory synthesis of chalcogenide semiconductors
Reference
Frequently Asked Questions
Common questions about Hf2Se6Tl4, answered from cross-validated data.
What is Hf2Se6Tl4?
This compound is a complex quaternary chalcogenide composed of hafnium, selenium, and thallium. It is primarily studied by researchers in solid-state chemistry for its unique structural properties and potential electronic characteristics.
What is Hf2Se6Tl4 used for?
Hf2Se6Tl4 is used in academic materials research, solid-state physics studies, and exploratory synthesis of chalcogenide semiconductors.
What is the band gap of Hf2Se6Tl4?
Hf2Se6Tl4 has a DFT-computed band gap of 0.70 eV across 4 reported structures.
Is Hf2Se6Tl4 a metal, semiconductor, or insulator?
With a band gap up to 0.70 eV it is a semiconductor.
Is Hf2Se6Tl4 thermodynamically stable?
Yes — Hf2Se6Tl4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Hf2Se6Tl4?
The lowest-energy reported polymorph of Hf2Se6Tl4 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of Hf2Se6Tl4?
The computed density of the ground-state structure of Hf2Se6Tl4 is 7.98 g/cm³.
How many polymorphs of Hf2Se6Tl4 are known?
4 structures of Hf2Se6Tl4 are reported across 4 databases, spanning 2 distinct space groups.
What elements does Hf2Se6Tl4 contain?
Hf2Se6Tl4 contains Hf, Se, and Tl (3 elements).
Where does the data for Hf2Se6Tl4 come from?
Hf2Se6Tl4 data is cross-referenced from materials_project, aflow, omat24, cod.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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