MoCl2
Molybdenum dichloride · Molybdenum(II) chloride
Molybdenum dichloride is a stable, semiconducting molybdenum halide used primarily as a precursor in chemical synthesis.
About Molybdenum dichloride
Molybdenum dichloride is a thermodynamically stable inorganic compound that exists as a semiconducting material. Its structural complexity is highlighted by a vast array of reported configurations, reflecting its versatility in solid-state chemistry and coordination science.
As a member of the transition metal halide family, this compound serves as a critical precursor for the synthesis of molybdenum-based clusters. Its stable nature makes it a reliable building block for researchers investigating advanced electronic and structural properties in inorganic materials.
Key Properties
Cross-validated computational properties for Molybdenum dichloride, 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 MoCl2. 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 MoCl2, 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. |
|---|---|---|---|---|---|
| — | — | 2.58 | 0.0000 | -1.171 | — |
| Cmce (No. 64) | orthorhombic | 2.51 | 0.0000 | -0.960 | — |
| Cmce (No. 64) | orthorhombic | 2.45 | 0.0000 | -6.192 | 3.50 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.4090 | -0.551 | — |
| — | — | 0.00 | 0.6401 | -0.531 | — |
| — | — | 0.00 | 1.0276 | -0.143 | — |
| — | — | 0.00 | 2.3564 | 1.185 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.56 |
| P1 (No. 1) | triclinic | — | — | — | 4.61 |
| P1 (No. 1) | triclinic | — | — | — | 5.09 |
| P1 (No. 1) | triclinic | — | — | — | 3.69 |
| P1 (No. 1) | triclinic | — | — | — | 7.55 |
Applications
Where Molybdenum dichloride is used.
Frequently Asked Questions
Common questions about Molybdenum dichloride, answered from cross-validated data.
What is MoCl2?
Molybdenum dichloride is a stable, semiconducting molybdenum halide used primarily as a precursor in chemical synthesis.
What is MoCl2 used for?
What is the band gap of MoCl2?
Is MoCl2 a metal, semiconductor, or insulator?
Is MoCl2 thermodynamically stable?
What is the crystal structure of MoCl2?
How many polymorphs of MoCl2 are known?
What elements does MoCl2 contain?
Where does the data for MoCl2 come from?
How It Compares
As a standalone representative of its specific chemical class, molybdenum dichloride serves as a foundational reference point for understanding the behavior of transition metal halides. Its position on the convex hull underscores its reliability as a stable, well-characterized material compared to more volatile or metastable halide derivatives.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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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