TlCu3S2
This is a ternary sulfide compound containing thallium and copper. It is primarily studied by researchers in solid-state chemistry for its structural properties and potential electronic characteristics.
CuSTl
Overview
Key Properties
Cross-validated computational properties for TlCu3S2, 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.
0.39 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.
0.001 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.
6
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for TlCu3S2, 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/m (No. 12) | monoclinic | 0.39 | 0.0008 | -4.201 | 7.08 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0164 | -4.312 | 7.52 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.96 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.14 |
| C2/m (No. 12) | Monoclinic | — | — | — | 7.09 |
Uses
Applications
Where TlCu3S2 is used.
Solid-state physics researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about TlCu3S2, answered from cross-validated data.
What is TlCu3S2?
This is a ternary sulfide compound containing thallium and copper. It is primarily studied by researchers in solid-state chemistry for its structural properties and potential electronic characteristics.
More questions
What is TlCu3S2 used for?
TlCu3S2 is used in solid-state physics research and materials science experimentation.
What is the band gap of TlCu3S2?
TlCu3S2 has a DFT-computed band gap of 0.39 eV across 6 reported structures.
Is TlCu3S2 a metal, semiconductor, or insulator?
With a band gap up to 0.39 eV it is a semiconductor.
Is TlCu3S2 thermodynamically stable?
Yes — TlCu3S2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of TlCu3S2?
The lowest-energy reported polymorph of TlCu3S2 is monoclinic symmetry, space group C2/m (No. 12).
What is the density of TlCu3S2?
The computed density of the ground-state structure of TlCu3S2 is 7.08 g/cm³.
How many polymorphs of TlCu3S2 are known?
6 structures of TlCu3S2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does TlCu3S2 contain?
TlCu3S2 contains Cu, S, and Tl (3 elements).
Where does the data for TlCu3S2 come from?
TlCu3S2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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