Hg2Mo2O7
This compound is a complex oxide containing mercury and molybdenum. It is primarily studied by researchers for its unique structural properties and potential behavior in solid-state chemistry applications.
HgMoO
Overview
Key Properties
Cross-validated computational properties for Hg2Mo2O7, 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.
2.20–2.33 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.
0.005 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 3 space groups
Crystallography
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 | 2.21 | 0.0055 | -6.735 | 6.99 |
| C2/c (No. 15) | monoclinic | 2.33 | 0.0059 | -6.735 | 6.71 |
| P2/c (No. 13) | Monoclinic | — | — | — | 6.59 |
| P2/c (No. 13) | Monoclinic | — | — | — | 7.42 |
| P2/c (No. 13) | Monoclinic | — | — | — | 6.80 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.62 |
| P2/c (No. 13) | — | — | — | — | — |
| P-1 (No. 2) | Triclinic | — | — | — | 7.45 |
| P-1 (No. 2) | Triclinic | — | — | — | 6.83 |
| P2/c (No. 13) | — | — | — | — | — |
Uses
Applications
Where Hg2Mo2O7 is used.
Solid-state researchMaterials science experimentation
Reference
Frequently Asked Questions
Common questions about Hg2Mo2O7, answered from cross-validated data.
What is Hg2Mo2O7?
This compound is a complex oxide containing mercury and molybdenum. It is primarily studied by researchers for its unique structural properties and potential behavior in solid-state chemistry applications.
More questions
What is Hg2Mo2O7 used for?
Hg2Mo2O7 is used in solid-state research and materials science experimentation.
What is the band gap of Hg2Mo2O7?
Hg2Mo2O7 has a DFT-computed band gap of 2.20–2.33 eV across 11 reported structures.
Is Hg2Mo2O7 a metal, semiconductor, or insulator?
With a band gap up to 2.33 eV it is a semiconductor.
Is Hg2Mo2O7 thermodynamically stable?
Hg2Mo2O7 has a lowest energy above hull of 0.005 eV/atom (near hull (likely stable)).
What is the crystal structure of Hg2Mo2O7?
The lowest-energy reported polymorph of Hg2Mo2O7 is triclinic symmetry, space group P-1 (No. 2).
What is the density of Hg2Mo2O7?
The computed density of the ground-state structure of Hg2Mo2O7 is 7.06 g/cm³.
How many polymorphs of Hg2Mo2O7 are known?
11 structures of Hg2Mo2O7 are reported across 3 databases, spanning 3 distinct space groups.
What elements does Hg2Mo2O7 contain?
Hg2Mo2O7 contains Hg, Mo, and O (3 elements).
Where does the data for Hg2Mo2O7 come from?
Hg2Mo2O7 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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