Cl4Tc
Technetium tetrachloride is a stable, semiconducting binary halide compound containing technetium and chlorine.
About Cl4Tc
Technetium tetrachloride is a binary halide compound composed of technetium and chlorine. As a thermodynamically stable material residing on the convex hull, it represents a well-defined chemical species within the technetium-halogen system.
Exhibiting semiconducting electronic character, this compound serves as a fundamental subject for studying the coordination chemistry and electronic structure of transition metal halides. Its stability makes it a reliable reference point for experimental and computational investigations into technetium-based materials.
Key Properties
Cross-validated computational properties for Cl4Tc, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Cl4Tc. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Cl4Tc, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.87 | 0.0000 | -11.001 | 3.04 |
| No. 0 | unknown | — | — | — | 0.41 |
| — | — | — | — | — | 2.91 |
Frequently Asked Questions
Common questions about Cl4Tc, answered from cross-validated data.
What is Cl4Tc?
Technetium tetrachloride is a stable, semiconducting binary halide compound containing technetium and chlorine.
What is the band gap of Cl4Tc?
Is Cl4Tc a metal, semiconductor, or insulator?
Is Cl4Tc thermodynamically stable?
What is the crystal structure of Cl4Tc?
What is the density of Cl4Tc?
How many polymorphs of Cl4Tc are known?
What elements does Cl4Tc contain?
Where does the data for Cl4Tc come from?
How It Compares
As a primary binary halide, this compound serves as a foundational reference for the technetium-chlorine system, providing essential insights into the bonding and structural behavior of technetium in higher oxidation states.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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