Cr2HgO4
Cr2HgO4 is a thermodynamically stable, semiconducting spinel oxide used in specialized catalytic research.
About Cr2HgO4
Cr2HgO4 is a semiconducting spinel oxide that occupies a stable position on the thermodynamic convex hull. Its unique electronic configuration and structural arrangement make it a subject of interest for researchers investigating complex metal oxide systems for catalytic performance. The material is characterized by a well-defined crystalline framework that supports its stability across various experimental conditions. As a member of the spinel oxide class, it serves as a functional building block in materials science, offering distinct pathways for electron transport and surface reactivity. Its presence in multiple structural databases highlights its significance as a reliable candidate for further investigation in chemical sensing and catalytic processes.
Key Properties
Cross-validated computational properties for Cr2HgO4, 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 Cr2HgO4. 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 Cr2HgO4, 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. |
|---|---|---|---|---|---|
| — | — | 1.41 | 0.0000 | -1.931 | — |
| Fd-3m (No. 227) | cubic | 1.30 | 0.0000 | -7.516 | 7.42 |
| — | — | 1.42 | 0.0011 | -1.930 | — |
| — | — | 1.42 | 0.0046 | -1.926 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2388 | -1.571 | — |
| Fd-3m (No. 227) | cubic | — | — | — | 7.41 |
| Fd-3m (No. 227) | cubic | — | — | — | 7.78 |
| Fd-3m (No. 227) | cubic | — | — | — | 7.58 |
| Fd-3m (No. 227) | cubic | — | — | — | 7.06 |
Applications
Where Cr2HgO4 is used.
Frequently Asked Questions
Common questions about Cr2HgO4, answered from cross-validated data.
What is Cr2HgO4?
Cr2HgO4 is a thermodynamically stable, semiconducting spinel oxide used in specialized catalytic research.
What is Cr2HgO4 used for?
What is the band gap of Cr2HgO4?
Is Cr2HgO4 a metal, semiconductor, or insulator?
Is Cr2HgO4 thermodynamically stable?
What is the crystal structure of Cr2HgO4?
What is the density of Cr2HgO4?
How many polymorphs of Cr2HgO4 are known?
What elements does Cr2HgO4 contain?
Where does the data for Cr2HgO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse group of spinel and transition metal oxides, Cr2HgO4 distinguishes itself through its specific combination of mercury and chromium, contrasting with simpler binary oxides like ZnO or NiO. While materials such as MgAl2O4 are frequently utilized as structural substrates, Cr2HgO4 provides a more specialized electronic profile that is better suited for targeted catalytic applications where semiconducting behavior is essential.
Related Compounds
Other Spinel Oxide Catalysts in the database.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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