MoCl6
MoCl6 is a thermodynamically stable, semiconducting molybdenum chloride compound known for its structural complexity.
About MoCl6
MoCl6 is a distinct molybdenum chloride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement of molybdenum and chlorine atoms. Its stability makes it a point of interest for researchers investigating high-valent metal halides.
The compound is recognized for its structural diversity, supported by multiple reported configurations across various databases. This data richness underscores its significance in fundamental materials research, where understanding the bonding and electronic behavior of such halides is essential for broader applications in inorganic chemistry.
Key Properties
Cross-validated computational properties for MoCl6, 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 MoCl6. 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 MoCl6, 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. |
|---|---|---|---|---|---|
| — | — | 1.20 | 0.0000 | -1.035 | — |
| P-31m (No. 162) | trigonal | 1.09 | 0.0000 | -4.388 | 2.74 |
| P-3m1 (No. 164) | trigonal | 0.84 | 0.0000 | -0.809 | — |
| P-3m1 (No. 164) | trigonal | 1.18 | 0.0003 | -4.388 | 2.76 |
| — | — | 1.19 | 0.0008 | -1.035 | — |
| — | — | 1.19 | 0.0086 | -1.027 | — |
| — | — | 2.53 | 0.0113 | -1.024 | — |
| P-31m (No. 162) | trigonal | 0.95 | 0.0138 | -0.796 | — |
| P-31m (No. 162) | trigonal | — | — | — | 2.52 |
| P-31m (No. 162) | trigonal | — | — | — | 2.47 |
| P-3m1 (No. 164) | trigonal | — | — | — | 2.52 |
| P-31m (No. 162) | trigonal | — | — | — | 2.43 |
Applications
Where MoCl6 is used.
Frequently Asked Questions
Common questions about MoCl6, answered from cross-validated data.
What is MoCl6?
MoCl6 is a thermodynamically stable, semiconducting molybdenum chloride compound known for its structural complexity.
What is MoCl6 used for?
What is the band gap of MoCl6?
Is MoCl6 a metal, semiconductor, or insulator?
Is MoCl6 thermodynamically stable?
What is the crystal structure of MoCl6?
What is the density of MoCl6?
How many polymorphs of MoCl6 are known?
What elements does MoCl6 contain?
Where does the data for MoCl6 come from?
How It Compares
As a unique halide in its class, MoCl6 serves as a critical reference point for understanding the behavior of high-oxidation-state transition metal chlorides. Its status as a thermodynamically stable material distinguishes it from less resilient halide phases, positioning it as a robust candidate for further experimental exploration.
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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