Hg2Mo2O7
Hg2Mo2O7 is a semiconducting mercury molybdenum oxide that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About Hg2Mo2O7
Hg2Mo2O7 is a complex oxide composed of mercury, molybdenum, and oxygen. As a semiconducting material, it occupies a unique position in solid-state chemistry, characterized by a structural arrangement that suggests it is a viable candidate for experimental synthesis given its proximity to the thermodynamic stability hull.
The compound is notable for its structural diversity, with numerous reported configurations across various databases. Its electronic properties and potential for structural tuning make it an intriguing subject for researchers exploring advanced inorganic oxide systems.
Key Properties
Cross-validated computational properties for Hg2Mo2O7, aggregated across 4 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 Hg2Mo2O7. 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 Hg2Mo2O7, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.20 | 0.0054 | -6.735 | 7.06 |
| P2/c (No. 13) | monoclinic | 2.14 | 0.0055 | -6.735 | 6.99 |
| C2/c (No. 15) | monoclinic | 2.28 | 0.0059 | -6.735 | 6.71 |
| P2/c (No. 13) | monoclinic | 2.17 | 0.0072 | -1.597 | — |
| P2/c (No. 13) | monoclinic | 2.17 | 0.0072 | -1.597 | — |
| — | — | 1.83 | 0.0132 | -1.698 | — |
| — | — | 2.00 | 0.0156 | -1.695 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.83 |
| P-1 (No. 2) | triclinic | — | — | — | 7.45 |
| P2/c (No. 13) | monoclinic | — | — | — | 6.59 |
| P-1 (No. 2) | triclinic | — | — | — | 6.62 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.42 |
Applications
Where Hg2Mo2O7 is used.
Frequently Asked Questions
Common questions about Hg2Mo2O7, answered from cross-validated data.
What is Hg2Mo2O7?
Hg2Mo2O7 is a semiconducting mercury molybdenum oxide that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is Hg2Mo2O7 used for?
What is the band gap of Hg2Mo2O7?
Is Hg2Mo2O7 a metal, semiconductor, or insulator?
Is Hg2Mo2O7 thermodynamically stable?
What is the crystal structure of Hg2Mo2O7?
What is the density of Hg2Mo2O7?
How many polymorphs of Hg2Mo2O7 are known?
What elements does Hg2Mo2O7 contain?
Where does the data for Hg2Mo2O7 come from?
How It Compares
As a specialized mercury-based molybdenum oxide, Hg2Mo2O7 represents a distinct structural phase within the broader landscape of ternary transition metal oxides, serving as a key reference point for understanding the interplay between heavy metal cations and molybdenum-oxygen frameworks.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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