Nb4S22Tl8
This complex inorganic compound is a thallium niobium sulfide material characterized by its unique structural arrangement of metal and sulfur atoms. It is primarily studied in academic research settings for its electronic properties and potential behavior as a low-dimensional conductor.
NbSTl
Overview
Key Properties
Cross-validated computational properties for Nb4S22Tl8, 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.
1.21 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 Nb4S22Tl8, 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-1 (No. 2) | triclinic | 1.21 | 0.0000 | -5.291 | 4.95 |
| P-1 (No. 2) | — | — | — | — | — |
| — | — | — | — | — | 3.20 |
Uses
Applications
Where Nb4S22Tl8 is used.
Solid-state physics researchMaterials science experimentationInvestigation of electronic transport properties
Reference
Frequently Asked Questions
Common questions about Nb4S22Tl8, answered from cross-validated data.
What is Nb4S22Tl8?
This complex inorganic compound is a thallium niobium sulfide material characterized by its unique structural arrangement of metal and sulfur atoms. It is primarily studied in academic research settings for its electronic properties and potential behavior as a low-dimensional conductor.
What is Nb4S22Tl8 used for?
Nb4S22Tl8 is used in solid-state physics research, materials science experimentation, and investigation of electronic transport properties.
What is the band gap of Nb4S22Tl8?
Nb4S22Tl8 has a DFT-computed band gap of 1.21 eV across 3 reported structures.
Is Nb4S22Tl8 a metal, semiconductor, or insulator?
With a band gap up to 1.21 eV it is a semiconductor.
Is Nb4S22Tl8 thermodynamically stable?
Yes — Nb4S22Tl8 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Nb4S22Tl8?
The lowest-energy reported polymorph of Nb4S22Tl8 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Nb4S22Tl8?
The computed density of the ground-state structure of Nb4S22Tl8 is 4.95 g/cm³.
How many polymorphs of Nb4S22Tl8 are known?
3 structures of Nb4S22Tl8 are reported across 3 databases, spanning 1 distinct space group.
What elements does Nb4S22Tl8 contain?
Nb4S22Tl8 contains Nb, S, and Tl (3 elements).
Where does the data for Nb4S22Tl8 come from?
Nb4S22Tl8 data is cross-referenced from materials_project, aflow, omat24.
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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