BaHgO2
BaHgO2 is a thermodynamically stable semiconducting oxide characterized by its distinct structural arrangements.
About BaHgO2
BaHgO2 is a thermodynamically stable oxide compound that sits on the convex hull, indicating significant structural robustness. As a semiconducting material, it exhibits electronic properties that distinguish it from simple insulating oxides, making it a subject of interest for specialized solid-state physics applications.
Its existence across multiple reported structures highlights its versatility in coordination chemistry. Researchers study this compound to better understand the interplay between heavy metal cations and oxygen frameworks in complex inorganic lattices.
Key Properties
Cross-validated computational properties for BaHgO2, 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 BaHgO2. 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 BaHgO2, 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. |
|---|---|---|---|---|---|
| — | — | 2.46 | 0.0000 | -1.803 | — |
| R-3m (No. 166) | trigonal | 2.41 | 0.0000 | -1.659 | — |
| R-3m (No. 166) | trigonal | 2.29 | 0.0000 | -4.992 | 6.30 |
| — | — | 0.00 | 0.0056 | -1.798 | — |
| P6322 (No. 182) | hexagonal | 2.18 | 0.0741 | -4.918 | 6.89 |
| — | — | 2.42 | 0.0750 | -1.728 | — |
| — | — | 0.97 | 0.1071 | -1.696 | — |
| P6322 (No. 182) | hexagonal | — | — | — | 7.46 |
| — | — | — | — | — | 7.32 |
| — | — | — | — | — | 7.78 |
| — | — | — | — | — | 8.15 |
Applications
Where BaHgO2 is used.
Frequently Asked Questions
Common questions about BaHgO2, answered from cross-validated data.
What is BaHgO2?
BaHgO2 is a thermodynamically stable semiconducting oxide characterized by its distinct structural arrangements.
What is BaHgO2 used for?
What is the band gap of BaHgO2?
Is BaHgO2 a metal, semiconductor, or insulator?
Is BaHgO2 thermodynamically stable?
What is the crystal structure of BaHgO2?
What is the density of BaHgO2?
How many polymorphs of BaHgO2 are known?
What elements does BaHgO2 contain?
Where does the data for BaHgO2 come from?
How It Compares
As a unique inorganic oxide, BaHgO2 occupies a distinct position in materials research. Without direct structural siblings, it serves as a primary reference point for investigating the stability and electronic behavior of mercury-based ternary oxides in the solid state.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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