MoF3
MoF3 is a thermodynamically stable, wide-band-gap insulating compound composed of molybdenum and fluorine.
About MoF3
MoF3 is a distinct inorganic fluoride compound characterized by its insulating electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration that is of significant interest for fundamental materials science studies. Its wide-band-gap behavior makes it a compelling subject for researchers investigating the electronic properties of transition metal halides. The compound is supported by a substantial body of structural data, reflecting its established presence in experimental and computational databases. This wealth of information underscores its importance as a reference material for understanding fluoride-based chemical systems and their potential in specialized technological applications.
Key Properties
Cross-validated computational properties for MoF3, 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 MoF3. 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 MoF3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 3.64 | 0.0000 | -6.911 | 4.59 |
| — | — | 1.08 | 0.0000 | -2.454 | — |
| R-3c (No. 167) | trigonal | 0.89 | 0.0000 | -2.329 | — |
| — | — | 1.15 | 0.0122 | -2.442 | — |
| — | — | 0.54 | 0.0272 | -2.427 | — |
| — | — | 0.37 | 0.0311 | -2.423 | — |
| — | — | 1.12 | 0.0440 | -2.410 | — |
| Pm-3m (No. 221) | cubic | 2.97 | 0.0509 | -6.860 | 3.67 |
| Pm-3m (No. 221) | cubic | 0.32 | 0.0870 | -2.242 | — |
| Pm-3m (No. 221) | cubic | 0.32 | 0.0870 | -2.242 | — |
| — | — | 1.10 | 0.1381 | -2.316 | — |
| — | — | 0.00 | 0.1774 | -2.277 | — |
Applications
Where MoF3 is used.
Frequently Asked Questions
Common questions about MoF3, answered from cross-validated data.
What is MoF3?
MoF3 is a thermodynamically stable, wide-band-gap insulating compound composed of molybdenum and fluorine.
What is MoF3 used for?
What is the band gap of MoF3?
Is MoF3 a metal, semiconductor, or insulator?
Is MoF3 thermodynamically stable?
What is the crystal structure of MoF3?
What is the density of MoF3?
How many polymorphs of MoF3 are known?
What elements does MoF3 contain?
Where does the data for MoF3 come from?
How It Compares
As a unique fluoride phase, MoF3 serves as a foundational example of stable transition metal compounds within this chemical family. It provides a key benchmark for structural stability and electronic insulation, offering a distinct profile that helps define the broader landscape of molybdenum-fluorine interactions.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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