MoCl3
molybdenum trichloride · molybdenum(III) chloride
Molybdenum trichloride is a metastable, semiconducting compound composed of molybdenum and chlorine used in specialized chemical synthesis.
About molybdenum trichloride
Molybdenum trichloride is a semiconducting inorganic compound that exists in a metastable state. Its unique electronic configuration makes it a subject of significant interest for researchers investigating the behavior of transition metal halides under various synthetic conditions.
Due to its structural complexity, this compound has been extensively cataloged across multiple databases. It serves as a critical building block in the synthesis of more complex molybdenum-based materials and provides insights into the coordination chemistry of molybdenum in its trivalent state.
Key Properties
Cross-validated computational properties for molybdenum 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 MoCl3. 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 MoCl3, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.42 | 0.0000 | -0.925 | — |
| C2/c (No. 15) | monoclinic | 0.42 | 0.0001 | -0.925 | — |
| C2/m (No. 12) | monoclinic | 0.43 | 0.0014 | -0.923 | — |
| — | — | 0.00 | 0.0197 | -1.129 | — |
| C2/m (No. 12) | monoclinic | 0.14 | 0.0345 | -5.387 | 3.21 |
| C2/c (No. 15) | monoclinic | 0.55 | 0.0352 | -5.386 | 3.26 |
| P-31c (No. 163) | trigonal | 1.19 | 0.0409 | -5.381 | 3.02 |
| C2/m (No. 12) | monoclinic | 0.29 | 0.0533 | -5.368 | 3.50 |
| — | — | 0.65 | 0.0534 | -1.095 | — |
| — | — | 0.49 | 0.0535 | -1.095 | — |
| — | — | 0.68 | 0.1419 | -1.006 | — |
| — | — | 0.68 | 0.1433 | -1.005 | — |
Applications
Where molybdenum trichloride is used.
Frequently Asked Questions
Common questions about molybdenum trichloride, answered from cross-validated data.
What is MoCl3?
Molybdenum trichloride is a metastable, semiconducting compound composed of molybdenum and chlorine used in specialized chemical synthesis.
What is MoCl3 used for?
What is the band gap of MoCl3?
Is MoCl3 a metal, semiconductor, or insulator?
Is MoCl3 thermodynamically stable?
What is the crystal structure of MoCl3?
How many polymorphs of MoCl3 are known?
What elements does MoCl3 contain?
Where does the data for MoCl3 come from?
How It Compares
As a standalone transition metal halide in this context, molybdenum trichloride represents a fundamental example of metastable semiconducting behavior, serving as a benchmark for understanding how metal-halogen bonding influences electronic properties in the absence of more complex structural motifs.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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