Hg36I24P20
This complex inorganic compound is a mercury-based polyphosphide iodide material. It is primarily studied in academic research settings for its unique structural properties and potential electronic characteristics.
HgIP
Overview
Key Properties
Cross-validated computational properties for Hg36I24P20, 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.
1.38 eV
Range across DFT structures
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.
0.001 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Hg36I24P20, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.38 | 0.0007 | -2.216 | 7.17 |
| P21/c (No. 14) | — | — | — | — | — |
| — | — | — | — | — | 5.35 |
Uses
Applications
Where Hg36I24P20 is used.
Materials science researchSolid-state chemistry studiesCrystal structure investigation
Reference
Frequently Asked Questions
Common questions about Hg36I24P20, answered from cross-validated data.
What is Hg36I24P20?
This complex inorganic compound is a mercury-based polyphosphide iodide material. It is primarily studied in academic research settings for its unique structural properties and potential electronic characteristics.
More questions
What is Hg36I24P20 used for?
Hg36I24P20 is used in materials science research, solid-state chemistry studies, and crystal structure investigation.
What is the band gap of Hg36I24P20?
Hg36I24P20 has a DFT-computed band gap of 1.38 eV across 3 reported structures.
Is Hg36I24P20 a metal, semiconductor, or insulator?
With a band gap up to 1.38 eV it is a semiconductor.
Is Hg36I24P20 thermodynamically stable?
Yes — Hg36I24P20 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Hg36I24P20?
The lowest-energy reported polymorph of Hg36I24P20 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Hg36I24P20?
The computed density of the ground-state structure of Hg36I24P20 is 7.17 g/cm³.
How many polymorphs of Hg36I24P20 are known?
3 structures of Hg36I24P20 are reported across 3 databases, spanning 1 distinct space group.
What elements does Hg36I24P20 contain?
Hg36I24P20 contains Hg, I, and P (3 elements).
Where does the data for Hg36I24P20 come from?
Hg36I24P20 data is cross-referenced from materials_project, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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