Hg2P2O7
Hg2P2O7 is a thermodynamically stable, semiconducting mercury phosphate compound used in fundamental materials research.
About Hg2P2O7
Hg2P2O7 is a thermodynamically stable mercury-based phosphate that sits securely on the convex hull. Its electronic character as a semiconductor makes it an intriguing subject for researchers investigating the intersection of heavy-metal chemistry and phosphate frameworks.
Given its presence across multiple structural databases, this compound serves as a significant reference point for understanding mercury-phosphorus-oxygen bonding environments. Its stability suggests a robust lattice that warrants further exploration for specialized electronic or optical applications.
Key Properties
Cross-validated computational properties for Hg2P2O7, 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 Hg2P2O7. 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 Hg2P2O7, 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. |
|---|---|---|---|---|---|
| — | — | 1.76 | 0.0000 | -1.823 | — |
| P-1 (No. 2) | triclinic | 1.59 | 0.0000 | -1.547 | — |
| P-1 (No. 2) | triclinic | 1.48 | 0.0000 | -6.162 | 6.50 |
| — | — | 1.54 | 0.0193 | -1.804 | — |
| — | — | 1.55 | 0.0202 | -1.803 | — |
| — | — | 1.41 | 0.0214 | -1.802 | — |
| P-1 (No. 2) | triclinic | 1.50 | 0.0247 | -6.137 | 6.65 |
| — | — | 2.04 | 0.0277 | -1.795 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.66 |
| P-1 (No. 2) | triclinic | — | — | — | 6.81 |
| P-1 (No. 2) | triclinic | — | — | — | 6.29 |
| P-1 (No. 2) | triclinic | — | — | — | 6.62 |
Applications
Where Hg2P2O7 is used.
Frequently Asked Questions
Common questions about Hg2P2O7, answered from cross-validated data.
What is Hg2P2O7?
Hg2P2O7 is a thermodynamically stable, semiconducting mercury phosphate compound used in fundamental materials research.
What is Hg2P2O7 used for?
What is the band gap of Hg2P2O7?
Is Hg2P2O7 a metal, semiconductor, or insulator?
Is Hg2P2O7 thermodynamically stable?
What is the crystal structure of Hg2P2O7?
How many polymorphs of Hg2P2O7 are known?
What elements does Hg2P2O7 contain?
Where does the data for Hg2P2O7 come from?
How It Compares
As a distinct mercury-based phosphate, Hg2P2O7 occupies a unique niche within inorganic materials science. While many phosphates are known for their insulating properties, this compound stands out due to its semiconducting nature, providing a specialized alternative to more common, wide-gap phosphate insulators.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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