CaHgO2
CaHgO2 is a thermodynamically stable semiconducting compound composed of calcium, mercury, and oxygen.
About CaHgO2
CaHgO2 is a thermodynamically stable inorganic compound that exists on the convex hull, indicating a robust structural arrangement. As a semiconductor, it possesses electronic properties that make it a subject of interest for specialized material applications where controlled charge transport is required.
Its presence in multiple structural databases highlights its significance in solid-state chemistry. The compound serves as a unique example of how alkaline earth metals and mercury can combine with oxygen to form stable, electronically active frameworks.
Key Properties
Cross-validated computational properties for CaHgO2, 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 CaHgO2. 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 CaHgO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.33 | 0.0000 | -1.952 | — |
| R-3m (No. 166) | trigonal | 2.30 | 0.0000 | -1.847 | — |
| R-3m (No. 166) | trigonal | 2.14 | 0.0000 | -5.146 | 6.48 |
| — | — | 2.33 | 0.0015 | -1.950 | — |
| I-42d (No. 122) | tetragonal | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaHgO2.
Frequently Asked Questions
Common questions about CaHgO2, answered from cross-validated data.
What is CaHgO2?
CaHgO2 is a thermodynamically stable semiconducting compound composed of calcium, mercury, and oxygen.
What is the band gap of CaHgO2?
Is CaHgO2 a metal, semiconductor, or insulator?
Is CaHgO2 thermodynamically stable?
What is the crystal structure of CaHgO2?
How many polymorphs of CaHgO2 are known?
How is CaHgO2 synthesized?
What elements does CaHgO2 contain?
Where does the data for CaHgO2 come from?
How It Compares
As a unique inorganic compound, CaHgO2 represents a distinct structural phase within its chemical system. Without direct structural siblings, it stands as a specialized material that demonstrates the potential for stable semiconducting behavior in complex oxide systems.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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