HgO
mercury(II) oxide · mercuric oxide
Mercury(II) oxide is a stable, semiconducting inorganic compound historically utilized in battery production and chemical manufacturing.
About mercury(II) oxide
Mercury(II) oxide is a thermodynamically stable inorganic compound that exists as a semiconducting material. Its structural versatility is highlighted by the extensive number of reported crystal structures, reflecting its significant role in historical and specialized chemical research.
This compound is primarily recognized for its historical utility in electrochemical systems and as a precursor in the synthesis of other mercury-containing materials. Its stability on the convex hull underscores its reliability as a fundamental building block in inorganic chemistry.
Key Properties
Cross-validated computational properties for mercury(II) oxide, 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 HgO. 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 HgO, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 1.19 | 0.0000 | -3.264 | 10.77 |
| P21/m (No. 11) | monoclinic | 1.21 | 0.0005 | -3.263 | 9.88 |
| P3221 (No. 154) | trigonal | 1.27 | 0.0019 | -3.262 | 9.97 |
| P3121 (No. 152) | trigonal | 1.31 | 0.0029 | -3.261 | 10.79 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.1479 | -3.116 | 11.98 |
| Pc (No. 7) | Monoclinic | — | — | — | 10.06 |
| No. 0 | unknown | — | — | — | 2.80 |
| P3221 (No. 154) | — | — | — | — | — |
| P3121 (No. 152) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 7.80 |
| Cm (No. 8) | Monoclinic | — | — | — | 10.84 |
Applications
Where mercury(II) oxide is used.
Frequently Asked Questions
Common questions about mercury(II) oxide, answered from cross-validated data.
What is HgO?
Mercury(II) oxide is a stable, semiconducting inorganic compound historically utilized in battery production and chemical manufacturing.
What is HgO used for?
What is the band gap of HgO?
Is HgO a metal, semiconductor, or insulator?
Is HgO thermodynamically stable?
What is the crystal structure of HgO?
What is the density of HgO?
How many polymorphs of HgO are known?
What elements does HgO contain?
Where does the data for HgO come from?
How It Compares
As a standalone compound in this context, mercury(II) oxide serves as a primary reference point for mercury-based oxides, demonstrating high thermodynamic stability and distinct semiconducting behavior that distinguishes it from more reactive or less stable mercury-based species.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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