ReCl3
Rhenium trichloride · Rhenium(III) chloride
Rhenium trichloride is a stable, semiconducting inorganic compound widely used as a precursor for the synthesis of other rhenium-containing materials.
About Rhenium trichloride
Rhenium trichloride is a thermodynamically stable compound that serves as a fundamental building block in the synthesis of various rhenium-based materials. Its semiconducting electronic character makes it a subject of interest for specialized chemical applications and fundamental materials research.
With a high degree of structural diversity reported across multiple databases, this material is well-documented in the scientific literature. Its stability ensures it remains a reliable starting point for researchers investigating complex inorganic frameworks and metal-cluster chemistry.
Key Properties
Cross-validated computational properties for Rhenium trichloride, 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 ReCl3. 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 ReCl3, 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. |
|---|---|---|---|---|---|
| — | — | 1.06 | 0.0000 | -0.940 | — |
| R-3m (No. 166) | trigonal | 0.97 | 0.0000 | -5.631 | 4.41 |
| R-3m (No. 166) | trigonal | 0.85 | 0.0000 | -0.685 | — |
| — | — | 0.00 | 0.7247 | -0.216 | — |
| — | — | 0.00 | 1.6846 | 0.744 | — |
| — | — | 0.00 | 1.6908 | 0.750 | — |
| — | — | 0.00 | 1.9070 | 0.967 | — |
| P2/m (No. 10) | monoclinic | — | — | — | 6.15 |
| P-1 (No. 2) | triclinic | — | — | — | 5.05 |
| P-1 (No. 2) | triclinic | — | — | — | 6.57 |
| P1 (No. 1) | triclinic | — | — | — | 5.75 |
| P1 (No. 1) | triclinic | — | — | — | 8.67 |
Applications
Where Rhenium trichloride is used.
Frequently Asked Questions
Common questions about Rhenium trichloride, answered from cross-validated data.
What is ReCl3?
Rhenium trichloride is a stable, semiconducting inorganic compound widely used as a precursor for the synthesis of other rhenium-containing materials.
What is ReCl3 used for?
What is the band gap of ReCl3?
Is ReCl3 a metal, semiconductor, or insulator?
Is ReCl3 thermodynamically stable?
What is the crystal structure of ReCl3?
What is the density of ReCl3?
How many polymorphs of ReCl3 are known?
What elements does ReCl3 contain?
Where does the data for ReCl3 come from?
How It Compares
As a primary rhenium halide, this compound serves as a critical reference point within its chemical class, providing a stable platform for understanding the electronic and structural behavior of transition metal chlorides.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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