HgO2
HgO2 is a semiconducting mercury oxide compound characterized by its structural complexity and metastable nature.
About HgO2
HgO2 is a mercury-based oxide that exhibits semiconducting electronic behavior. As a compound with a high degree of structural diversity, it has been the subject of extensive investigation across multiple materials databases, reflecting its complex chemical landscape. Due to its position relative to the thermodynamic ground state, this material is generally considered metastable. Its unique composition makes it a compelling subject for researchers studying the interplay between heavy metal cations and oxygen coordination in non-equilibrium phases.
Key Properties
Cross-validated computational properties for HgO2, 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 HgO2. 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 HgO2, 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. |
|---|---|---|---|---|---|
| — | — | 0.37 | 0.1724 | -0.134 | — |
| — | — | 0.37 | 0.1725 | -0.134 | — |
| Pbca (No. 61) | orthorhombic | 0.32 | 0.2410 | 0.074 | — |
| C2/m (No. 12) | monoclinic | 0.14 | 0.2563 | 0.089 | — |
| C2/m (No. 12) | monoclinic | 0.14 | 0.2577 | 0.090 | — |
| Pbca (No. 61) | orthorhombic | 0.31 | 0.3593 | -3.466 | 8.05 |
| C2/m (No. 12) | monoclinic | 0.02 | 0.3650 | -3.460 | 7.93 |
| C2/m (No. 12) | monoclinic | 0.17 | 0.3817 | -3.443 | 7.98 |
| C2/m (No. 12) | monoclinic | 0.32 | 0.3918 | -3.433 | 8.08 |
| — | — | 0.00 | 0.6057 | 0.299 | — |
| — | — | 0.00 | 0.9303 | 0.623 | — |
| — | — | 0.00 | 1.2021 | 0.895 | — |
Applications
Where HgO2 is used.
Frequently Asked Questions
Common questions about HgO2, answered from cross-validated data.
What is HgO2?
HgO2 is a semiconducting mercury oxide compound characterized by its structural complexity and metastable nature.
What is HgO2 used for?
What is the band gap of HgO2?
Is HgO2 a metal, semiconductor, or insulator?
Is HgO2 thermodynamically stable?
What is the crystal structure of HgO2?
How many polymorphs of HgO2 are known?
What elements does HgO2 contain?
Where does the data for HgO2 come from?
How It Compares
As a specialized mercury oxide, HgO2 occupies a distinct niche in materials science, primarily serving as a model system for exploring high-pressure phases and metastable oxide configurations where standard stoichiometry is often challenged.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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