Hg3AsO4
Hg3AsO4 is a thermodynamically stable semiconducting arsenate compound characterized by its structural reliability.
About Hg3AsO4
Hg3AsO4 is a thermodynamically stable inorganic compound that exists on the convex hull, indicating significant structural robustness. As a semiconducting material, it possesses electronic properties that make it a subject of interest for fundamental solid-state research and materials characterization.
With multiple reported structures across major databases, this compound is well-documented in the scientific literature. Its stability and distinct electronic character distinguish it as a reliable reference point for studies involving mercury-based arsenate systems.
Key Properties
Cross-validated computational properties for Hg3AsO4, aggregated across 3 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 Hg3AsO4. 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 Hg3AsO4, 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. |
|---|---|---|---|---|---|
| — | — | 0.53 | 0.0000 | -0.882 | — |
| P21/c (No. 14) | monoclinic | 0.50 | 0.0000 | -4.233 | 8.76 |
| P21/c (No. 14) | monoclinic | 0.48 | 0.0000 | -0.656 | — |
| P21/c (No. 14) | monoclinic | 1.75 | 0.0033 | -4.230 | 8.24 |
| P21/c (No. 14) | monoclinic | — | — | — | 9.05 |
| P21/c (No. 14) | monoclinic | — | — | — | 8.36 |
| P21/c (No. 14) | monoclinic | — | — | — | 8.75 |
| P21/c (No. 14) | monoclinic | — | — | — | 8.08 |
Applications
Where Hg3AsO4 is used.
Frequently Asked Questions
Common questions about Hg3AsO4, answered from cross-validated data.
What is Hg3AsO4?
Hg3AsO4 is a thermodynamically stable semiconducting arsenate compound characterized by its structural reliability.
What is Hg3AsO4 used for?
What is the band gap of Hg3AsO4?
Is Hg3AsO4 a metal, semiconductor, or insulator?
Is Hg3AsO4 thermodynamically stable?
What is the crystal structure of Hg3AsO4?
What is the density of Hg3AsO4?
How many polymorphs of Hg3AsO4 are known?
What elements does Hg3AsO4 contain?
Where does the data for Hg3AsO4 come from?
How It Compares
As a thermodynamically stable member of the arsenate family, this compound serves as an important benchmark for understanding the structural and electronic behavior of heavy-metal oxoanion 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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