HgF
HgF is a thermodynamically stable, semiconducting mercury fluoride compound characterized by a high degree of structural diversity.
About HgF
HgF is a binary mercury fluoride compound that exhibits semiconducting electronic properties. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined chemical system with significant structural diversity documented across multiple materials databases. Its existence as a stable phase makes it a subject of interest for fundamental studies in mercury-based inorganic chemistry. The material is notable for its structural complexity, with numerous reported configurations that highlight the versatile bonding behavior of mercury in the presence of fluorine. This stability suggests potential utility in specialized chemical synthesis or as a precursor in advanced materials development where mercury-fluorine interactions are required.
Key Properties
Cross-validated computational properties for HgF, 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 HgF. 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 HgF, 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. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 1.83 | 0.0000 | -1.116 | — |
| I4/mmm (No. 139) | tetragonal | 1.77 | 0.0000 | -2.527 | 9.86 |
| — | — | 1.32 | 0.0000 | -1.357 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.2970 | -0.819 | — |
| — | — | 0.00 | 0.3433 | -1.014 | — |
| — | — | 0.00 | 0.3483 | -1.009 | — |
| — | — | 0.00 | 0.3625 | -0.994 | — |
| — | — | 0.00 | 0.3642 | -0.993 | — |
| — | — | 0.00 | 0.3920 | -0.965 | — |
| — | — | 0.00 | 0.7074 | -0.650 | — |
| P-1 (No. 2) | triclinic | — | — | — | 8.85 |
| P1 (No. 1) | triclinic | — | — | — | 8.74 |
Applications
Where HgF is used.
Frequently Asked Questions
Common questions about HgF, answered from cross-validated data.
What is HgF?
HgF is a thermodynamically stable, semiconducting mercury fluoride compound characterized by a high degree of structural diversity.
What is HgF used for?
What is the band gap of HgF?
Is HgF a metal, semiconductor, or insulator?
Is HgF thermodynamically stable?
What is the crystal structure of HgF?
How many polymorphs of HgF are known?
What elements does HgF contain?
Where does the data for HgF come from?
How It Compares
As a unique binary fluoride, HgF serves as a distinct point of reference within the broader landscape of mercury-based compounds, offering a stable semiconducting profile that differentiates it from more volatile or less chemically robust mercury halides.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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