Hg2P2S7
Hg2P2S7 is a thermodynamically stable semiconducting mercury chalcophosphate used in materials research.
About Hg2P2S7
Hg2P2S7 is a complex mercury-based chalcophosphate that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within the mercury-phosphorus-sulfur ternary system. Its structural integrity makes it a subject of interest for researchers investigating the interplay between heavy metal cations and chalcophosphate frameworks. The compound is characterized by a well-defined atomic structure that has been documented across multiple crystallographic databases, reflecting its significance in solid-state chemistry. It serves as a model system for understanding how mercury coordination environments influence the electronic band structure of non-oxide semiconductors.
Key Properties
Cross-validated computational properties for Hg2P2S7, aggregated across 6 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 Hg2P2S7. 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 Hg2P2S7, 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. |
|---|---|---|---|---|---|
| — | — | 1.85 | 0.0000 | -0.392 | — |
| C2 (No. 5) | monoclinic | 1.81 | 0.0000 | -4.165 | 4.33 |
| C2 (No. 5) | monoclinic | 1.74 | 0.0000 | -0.152 | — |
| C2 (No. 5) | monoclinic | 1.80 | — | -3.841 | 4.15 |
| C2 (No. 5) | monoclinic | — | — | — | 4.56 |
| — | — | — | — | — | 4.03 |
Applications
Where Hg2P2S7 is used.
Frequently Asked Questions
Common questions about Hg2P2S7, answered from cross-validated data.
What is Hg2P2S7?
Hg2P2S7 is a thermodynamically stable semiconducting mercury chalcophosphate used in materials research.
What is Hg2P2S7 used for?
What is the band gap of Hg2P2S7?
Is Hg2P2S7 a metal, semiconductor, or insulator?
Is Hg2P2S7 thermodynamically stable?
What is the crystal structure of Hg2P2S7?
What is the density of Hg2P2S7?
How many polymorphs of Hg2P2S7 are known?
What elements does Hg2P2S7 contain?
Where does the data for Hg2P2S7 come from?
How It Compares
As a distinct mercury-containing chalcophosphate, Hg2P2S7 occupies a specialized niche in inorganic materials science. While many complex sulfides are prone to instability, this compound stands out due to its thermodynamic stability, providing a reliable platform for studying the semiconducting behavior inherent to its specific atomic configuration.
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)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (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)
Analyze Hg2P2S7 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →