Hg2MoO4
Mercury(I) molybdate is an inorganic salt composed of mercury and molybdenum. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of advanced functional materials.
HgMoO
Overview
Key Properties
Cross-validated computational properties for Hg2MoO4, 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.
1.89–2.05 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
10
3 databases, 2 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.89 | 0.0000 | -5.823 | 8.08 |
| P21/c (No. 14) | monoclinic | 2.05 | 0.0044 | -5.818 | 7.36 |
| C2/c (No. 15) | — | — | — | — | — |
| P21/c (No. 14) | Monoclinic | — | — | — | 6.76 |
| P21/c (No. 14) | Monoclinic | — | — | — | 7.49 |
| C2/c (No. 15) | Monoclinic | — | — | — | 8.45 |
| P21/c (No. 14) | Monoclinic | — | — | — | 6.97 |
| C2/c (No. 15) | Monoclinic | — | — | — | 7.60 |
| C2/c (No. 15) | Monoclinic | — | — | — | 7.84 |
| C2/c (No. 15) | — | — | — | — | — |
Uses
Applications
Where Hg2MoO4 is used.
Chemical researchMaterials science synthesisLaboratory reagent
Reference
Frequently Asked Questions
Common questions about Hg2MoO4, answered from cross-validated data.
What is Hg2MoO4?
Mercury(I) molybdate is an inorganic salt composed of mercury and molybdenum. It is primarily utilized in specialized chemical research and as a precursor in the synthesis of advanced functional materials.
More questions
What is Hg2MoO4 used for?
Hg2MoO4 is used in chemical research, materials science synthesis, and laboratory reagent.
What is the band gap of Hg2MoO4?
Hg2MoO4 has a DFT-computed band gap of 1.89–2.05 eV across 10 reported structures.
Is Hg2MoO4 a metal, semiconductor, or insulator?
With a band gap up to 2.05 eV it is a semiconductor.
Is Hg2MoO4 thermodynamically stable?
Yes — Hg2MoO4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Hg2MoO4?
The lowest-energy reported polymorph of Hg2MoO4 is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Hg2MoO4?
The computed density of the ground-state structure of Hg2MoO4 is 8.08 g/cm³.
How many polymorphs of Hg2MoO4 are known?
10 structures of Hg2MoO4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Hg2MoO4 contain?
Hg2MoO4 contains Hg, Mo, and O (3 elements).
Where does the data for Hg2MoO4 come from?
Hg2MoO4 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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