CaTi2S5
CaTi2S5 is a semiconducting ternary sulfide compound that exists as a metastable phase within the calcium-titanium-sulfur system.
About CaTi2S5
CaTi2S5 is a ternary sulfide compound composed of calcium, titanium, and sulfur. As a semiconducting material, it represents a complex arrangement of transition metal and chalcogen elements that has been the subject of structural investigation across multiple databases. Its electronic properties make it a point of interest for researchers studying the behavior of metal sulfides in solid-state chemistry. Due to its position above the thermodynamic hull, this compound is generally considered to be a metastable phase. The existence of several reported structures suggests a rich, albeit complex, energy landscape that influences its stability and potential for synthesis under specific laboratory conditions.
Key Properties
Cross-validated computational properties for CaTi2S5, 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.
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 CaTi2S5, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 1.29 | 0.1314 | -6.485 | 2.61 |
| Pmmn (No. 59) | — | — | — | — | — |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.61 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.65 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 2.64 |
Applications
Where CaTi2S5 is used.
Frequently Asked Questions
Common questions about CaTi2S5, answered from cross-validated data.
What is CaTi2S5?
CaTi2S5 is a semiconducting ternary sulfide compound that exists as a metastable phase within the calcium-titanium-sulfur system.
What is CaTi2S5 used for?
What is the band gap of CaTi2S5?
Is CaTi2S5 a metal, semiconductor, or insulator?
Is CaTi2S5 thermodynamically stable?
What is the crystal structure of CaTi2S5?
What is the density of CaTi2S5?
How many polymorphs of CaTi2S5 are known?
What elements does CaTi2S5 contain?
Where does the data for CaTi2S5 come from?
How It Compares
As a member of the ternary sulfide family, CaTi2S5 occupies a niche position where its stability is sensitive to synthesis pathways. Unlike more robust, thermodynamically favored sulfide phases, this compound requires careful control of experimental parameters to stabilize its structure, reflecting the broader challenge of accessing metastable chalcogenides in this class.
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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