HgMoO4
HgMoO4 is a thermodynamically stable semiconducting compound characterized by a diverse range of possible crystal structures.
About HgMoO4
HgMoO4 is a thermodynamically stable inorganic compound that exists on the convex hull, indicating a high degree of structural integrity. As a semiconducting material, it offers unique electronic properties that make it a subject of interest for fundamental research into metal-molybdate systems. The compound is characterized by a diverse structural landscape, with multiple reported configurations across various databases, highlighting its flexibility in crystalline arrangement. This structural variety suggests that HgMoO4 may possess tunable physical properties depending on its synthesis conditions and phase. Its role as a stable semiconductor positions it as a candidate for further investigation in specialized electronic and optoelectronic applications where material reliability is paramount.
Key Properties
Cross-validated computational properties for HgMoO4, aggregated across 5 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 HgMoO4. 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 HgMoO4, 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 | 2.28 | 0.0000 | -1.536 | — |
| C2/c (No. 15) | monoclinic | 2.26 | 0.0000 | -6.698 | 7.25 |
| — | — | 2.17 | 0.0000 | -1.644 | — |
| — | — | 2.12 | 0.0253 | -1.618 | — |
| — | — | 1.69 | 0.0394 | -1.604 | — |
| — | — | 1.69 | 0.0398 | -1.604 | — |
| — | — | 2.46 | 0.0668 | -1.577 | — |
| — | — | 2.46 | 0.0688 | -1.575 | — |
| — | — | 0.35 | 0.2239 | -1.420 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 7.35 |
| C2/c (No. 15) | monoclinic | — | — | — | 7.58 |
| C2/c (No. 15) | monoclinic | — | — | — | 6.96 |
Applications
Where HgMoO4 is used.
Frequently Asked Questions
Common questions about HgMoO4, answered from cross-validated data.
What is HgMoO4?
HgMoO4 is a thermodynamically stable semiconducting compound characterized by a diverse range of possible crystal structures.
What is HgMoO4 used for?
What is the band gap of HgMoO4?
Is HgMoO4 a metal, semiconductor, or insulator?
Is HgMoO4 thermodynamically stable?
What is the crystal structure of HgMoO4?
How many polymorphs of HgMoO4 are known?
What elements does HgMoO4 contain?
Where does the data for HgMoO4 come from?
How It Compares
As a distinct inorganic compound, HgMoO4 serves as a benchmark for stability within its specific chemical family, demonstrating the robust nature of mercury-molybdenum-oxygen frameworks. Without direct structural siblings in this context, it stands as a primary example of how heavy metal cations can stabilize complex oxo-anion lattices to produce reliable semiconducting behavior.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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