TiCuS
TiCuS is a stable, semiconducting ternary sulfide compound composed of titanium, copper, and sulfur.
About TiCuS
TiCuS is a ternary sulfide compound that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust material candidate for fundamental research into metal-sulfide systems.
The material has been characterized across multiple structural configurations in various databases, highlighting its versatility in solid-state chemistry. Its stability and semiconducting nature make it a compelling subject for investigations into electronic and optoelectronic device architectures.
Key Properties
Cross-validated computational properties for TiCuS, 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.
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 TiCuS, 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. |
|---|---|---|---|---|---|
| I-42m (No. 121) | tetragonal | 1.43 | 0.0000 | -5.368 | 4.63 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.67 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.82 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 3.96 |
| No. 0 | unknown | — | — | — | 0.24 |
| Cmcm (No. 63) | — | — | — | — | — |
Applications
Where TiCuS is used.
Frequently Asked Questions
Common questions about TiCuS, answered from cross-validated data.
What is TiCuS?
TiCuS is a stable, semiconducting ternary sulfide compound composed of titanium, copper, and sulfur.
What is TiCuS used for?
What is the band gap of TiCuS?
Is TiCuS a metal, semiconductor, or insulator?
Is TiCuS thermodynamically stable?
What is the crystal structure of TiCuS?
What is the density of TiCuS?
How many polymorphs of TiCuS are known?
What elements does TiCuS contain?
Where does the data for TiCuS come from?
How It Compares
As a ternary sulfide that maintains thermodynamic stability, TiCuS serves as a foundational example of how transition metal and copper combinations can form stable, semiconducting lattices within the broader landscape of complex chalcogenide materials.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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