Hg2MoO4
Hg2MoO4 is a stable, semiconducting inorganic compound containing mercury, molybdenum, and oxygen.
About Hg2MoO4
Hg2MoO4 is a semiconducting inorganic compound composed of mercury, molybdenum, and oxygen. As a thermodynamically stable phase residing on the convex hull, it represents a well-defined structural arrangement that is of significant interest for fundamental materials research.
With multiple reported structures across various databases, this compound demonstrates a rich structural landscape. Its electronic character positions it as a subject of interest for researchers exploring the interplay between heavy metal cations and transition metal oxo-anions in solid-state systems.
Key Properties
Cross-validated computational properties for Hg2MoO4, 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 Hg2MoO4. 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 Hg2MoO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.80 | 0.0000 | -1.452 | — |
| C2/c (No. 15) | monoclinic | 1.74 | 0.0000 | -5.823 | 8.08 |
| P21/c (No. 14) | monoclinic | 2.04 | 0.0044 | -5.818 | 7.36 |
| C2/c (No. 15) | monoclinic | 1.74 | 0.0085 | -1.308 | — |
| C2/c (No. 15) | monoclinic | 1.82 | 0.0223 | -1.294 | — |
| — | — | 1.65 | 0.0233 | -1.429 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 6.97 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.76 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.84 |
| P21/c (No. 14) | monoclinic | — | — | — | 7.49 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.60 |
| C2/c (No. 15) | monoclinic | — | — | — | 8.45 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Hg2MoO4.
Frequently Asked Questions
Common questions about Hg2MoO4, answered from cross-validated data.
What is Hg2MoO4?
Hg2MoO4 is a stable, semiconducting inorganic compound containing mercury, molybdenum, and oxygen.
What is the band gap of Hg2MoO4?
Is Hg2MoO4 a metal, semiconductor, or insulator?
Is Hg2MoO4 thermodynamically stable?
What is the crystal structure of Hg2MoO4?
What is the density of Hg2MoO4?
How many polymorphs of Hg2MoO4 are known?
How is Hg2MoO4 synthesized?
What elements does Hg2MoO4 contain?
Where does the data for Hg2MoO4 come from?
How It Compares
As a unique inorganic system, Hg2MoO4 occupies a distinct place in materials science, serving as a stable benchmark for mercury-molybdenum oxide chemistry. Its stability and semiconducting nature provide a foundational reference point for understanding the behavior of complex metal molybdates.
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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