CrHgO4
CrHgO4 is a thermodynamically stable semiconducting spinel oxide used in materials research for its potential catalytic and electronic properties.
About CrHgO4
CrHgO4 is a semiconducting spinel oxide that maintains a high level of thermodynamic stability. Its position on the convex hull suggests a robust structural framework, making it a subject of interest for researchers investigating stable oxide materials for specialized chemical processes. The compound is characterized by a well-defined atomic arrangement that supports its electronic properties, providing a reliable platform for further experimental study. Its presence in multiple structural databases highlights its significance within the broader family of spinel-type materials. By leveraging its stable electronic configuration, this compound is primarily explored for its potential utility in catalytic applications where structural integrity under reaction conditions is paramount.
Key Properties
Cross-validated computational properties for CrHgO4, 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 CrHgO4. 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 CrHgO4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.91 | 0.0000 | -6.259 | 6.16 |
| — | — | 1.43 | 0.0000 | -1.230 | — |
| Cmcm (No. 63) | orthorhombic | 1.37 | 0.0000 | -1.297 | — |
| Cmcm (No. 63) | orthorhombic | 1.36 | 0.0021 | -6.257 | 5.82 |
| — | — | 1.64 | 0.0124 | -1.218 | — |
| — | — | 1.88 | 0.0372 | -1.193 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 5.52 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.96 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.47 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.65 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.92 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 5.61 |
Applications
Where CrHgO4 is used.
Frequently Asked Questions
Common questions about CrHgO4, answered from cross-validated data.
What is CrHgO4?
CrHgO4 is a thermodynamically stable semiconducting spinel oxide used in materials research for its potential catalytic and electronic properties.
What is CrHgO4 used for?
What is the band gap of CrHgO4?
Is CrHgO4 a metal, semiconductor, or insulator?
Is CrHgO4 thermodynamically stable?
What is the crystal structure of CrHgO4?
How many polymorphs of CrHgO4 are known?
What elements does CrHgO4 contain?
Where does the data for CrHgO4 come from?
How It Compares
Within the spinel oxide catalysts class.
Within the diverse class of spinel and related oxide catalysts, CrHgO4 occupies a distinct niche compared to simpler binary oxides like NiO or ZnO. While materials such as MgAl2O4 are often studied for their insulating properties and structural versatility, CrHgO4 offers a unique semiconducting profile that differentiates it from more common transition metal oxides, positioning it as a specialized candidate for applications requiring specific electronic interactions.
Related Compounds
Other Spinel Oxide Catalysts in the database.
Data sources & attribution
- 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)
- 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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