Ta2Cl5
Ta2Cl5 is a thermodynamically stable, semimetallic tantalum chloride compound known for its structural diversity.
About Ta2Cl5
Ta2Cl5 is a tantalum-based inorganic compound characterized by its near-zero-gap electronic structure, placing it in the semimetallic regime. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of tantalum and chlorine atoms that maintains structural integrity under standard conditions. Its electronic properties make it an intriguing subject for research into low-dimensional conductors and specialized electronic materials. The compound exhibits significant structural diversity, with multiple reported configurations that highlight the complexity of tantalum-halogen bonding chemistry. These variations in atomic arrangement suggest a high degree of tunability, which is essential for developing advanced functional materials in solid-state chemistry.
Key Properties
Cross-validated computational properties for Ta2Cl5, aggregated across 2 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 Ta2Cl5, 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. |
|---|---|---|---|---|---|
| Ia-3d (No. 230) | cubic | 0.06 | 0.0000 | -6.432 | 4.80 |
| P1 (No. 1) | Triclinic | — | — | — | 5.38 |
| P1 (No. 1) | Triclinic | — | — | — | 5.26 |
| P1 (No. 1) | Triclinic | — | — | — | 5.12 |
| P-1 (No. 2) | Triclinic | — | — | — | 9.83 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.50 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.13 |
| P-1 (No. 2) | Triclinic | — | — | — | 10.35 |
| P-1 (No. 2) | Triclinic | — | — | — | 7.07 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.06 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.02 |
| P1 (No. 1) | Triclinic | — | — | — | 7.00 |
Applications
Where Ta2Cl5 is used.
Frequently Asked Questions
Common questions about Ta2Cl5, answered from cross-validated data.
What is Ta2Cl5?
Ta2Cl5 is a thermodynamically stable, semimetallic tantalum chloride compound known for its structural diversity.
What is Ta2Cl5 used for?
What is the band gap of Ta2Cl5?
Is Ta2Cl5 a metal, semiconductor, or insulator?
Is Ta2Cl5 thermodynamically stable?
What is the crystal structure of Ta2Cl5?
What is the density of Ta2Cl5?
How many polymorphs of Ta2Cl5 are known?
What elements does Ta2Cl5 contain?
Where does the data for Ta2Cl5 come from?
How It Compares
As a distinct tantalum halide, Ta2Cl5 occupies a unique position in the landscape of transition metal chlorides. While many related halides act as wide-gap insulators or semiconductors, this compound is notable for its semimetallic nature, which sets it apart from more conventional insulating tantalum salts.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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