HgO3V
HgO3V is a semiconducting mercury vanadate compound that is considered a promising candidate for experimental synthesis.
About HgO3V
HgO3V is a complex ternary oxide incorporating mercury and vanadium. As a semiconducting material, it represents a unique intersection of heavy metal chemistry and transition metal oxides, offering distinct electronic properties that are of interest for fundamental materials research. The compound is categorized as near-hull, suggesting it possesses favorable thermodynamic stability that makes it a viable candidate for laboratory synthesis. With multiple reported structures across databases, it serves as an intriguing subject for investigating phase behavior in mercury-based systems.
Key Properties
Cross-validated computational properties for HgO3V, 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 HgO3V. 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 HgO3V, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.18 | 0.0035 | -6.636 | 6.75 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.2911 | -6.348 | 8.62 |
| — | — | — | — | — | — |
| — | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 1.18 |
| — | — | — | — | — | — |
| — | — | — | — | — | 6.85 |
Applications
Where HgO3V is used.
Frequently Asked Questions
Common questions about HgO3V, answered from cross-validated data.
What is HgO3V?
HgO3V is a semiconducting mercury vanadate compound that is considered a promising candidate for experimental synthesis.
What is HgO3V used for?
What is the band gap of HgO3V?
Is HgO3V a metal, semiconductor, or insulator?
Is HgO3V thermodynamically stable?
What is the crystal structure of HgO3V?
What is the density of HgO3V?
How many polymorphs of HgO3V are known?
What elements does HgO3V contain?
Where does the data for HgO3V come from?
How It Compares
As a specialized ternary oxide, HgO3V occupies a distinct niche in materials science where the interplay between mercury and vanadium creates electronic behaviors not found in simpler binary oxides. It stands as a notable example of how complex stoichiometry can lead to metastable phases that warrant further experimental exploration.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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