Hg4P2O7
Hg4P2O7 is a thermodynamically stable, semiconducting mercury phosphate compound characterized by its robust structural framework.
About Hg4P2O7
Hg4P2O7 is a thermodynamically stable mercury-based phosphate that resides on the convex hull, indicating significant structural robustness. As a semiconducting material, it offers a unique electronic profile that distinguishes it within the broader landscape of inorganic phosphorus-oxygen frameworks.
Its existence across multiple reported structures highlights its versatility and the interest it garners in solid-state chemistry research. This compound serves as a critical subject for understanding how heavy metal cations influence the electronic and physical properties of complex phosphate networks.
Key Properties
Cross-validated computational properties for Hg4P2O7, 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 Hg4P2O7. 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 Hg4P2O7, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 1.94 | 0.0000 | -1.326 | — |
| — | — | 1.83 | 0.0000 | -1.594 | — |
| P2/c (No. 13) | monoclinic | 1.59 | 0.0000 | -5.319 | 7.55 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.10 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.28 |
| P2/c (No. 13) | monoclinic | — | — | — | 7.63 |
Applications
Where Hg4P2O7 is used.
Frequently Asked Questions
Common questions about Hg4P2O7, answered from cross-validated data.
What is Hg4P2O7?
Hg4P2O7 is a thermodynamically stable, semiconducting mercury phosphate compound characterized by its robust structural framework.
What is Hg4P2O7 used for?
What is the band gap of Hg4P2O7?
Is Hg4P2O7 a metal, semiconductor, or insulator?
Is Hg4P2O7 thermodynamically stable?
What is the crystal structure of Hg4P2O7?
How many polymorphs of Hg4P2O7 are known?
What elements does Hg4P2O7 contain?
Where does the data for Hg4P2O7 come from?
How It Compares
As a standalone entry in this context, Hg4P2O7 represents a specialized class of mercury phosphates that are valued for their thermodynamic stability. Unlike more common or volatile mercury compounds, this phosphate structure demonstrates a high degree of structural integrity, positioning it as a stable candidate for fundamental investigations into semiconducting metal-phosphate systems.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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