Cs2HgCl4
Cesium mercury chloride
This compound is a complex halide salt composed of cesium, mercury, and chlorine. It is primarily utilized in solid-state chemistry research and as a precursor for the synthesis of specialized optical or electronic materials.
ClCsHg
Overview
Key Properties
Cross-validated computational properties for Cs2HgCl4, 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.
3.01–3.07 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.
0.000 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cs2HgCl4, 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 | 3.07 | 0.0000 | -3.125 | 3.97 |
| P212121 (No. 19) | orthorhombic | 3.05 | 0.0016 | -3.124 | 3.90 |
| Pnma (No. 62) | orthorhombic | 3.01 | 0.0016 | -3.124 | 3.92 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.69 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.79 |
| P212121 (No. 19) | Orthorhombic | — | — | — | 3.82 |
| No. 0 | unknown | — | — | — | 1.04 |
Uses
Applications
Where Cs2HgCl4 is used.
Solid-state chemistry researchPrecursor for optical material synthesisCrystal growth studies
Reference
Frequently Asked Questions
Common questions about Cs2HgCl4, answered from cross-validated data.
What is Cs2HgCl4?
This compound is a complex halide salt composed of cesium, mercury, and chlorine. It is primarily utilized in solid-state chemistry research and as a precursor for the synthesis of specialized optical or electronic materials.
More questions
What is Cs2HgCl4 used for?
Cs2HgCl4 is used in solid-state chemistry research, precursor for optical material synthesis, and crystal growth studies.
What is the band gap of Cs2HgCl4?
Cs2HgCl4 has a DFT-computed band gap of 3.01–3.07 eV across 7 reported structures.
Is Cs2HgCl4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.07 eV it is an insulator / wide-band-gap material.
Is Cs2HgCl4 thermodynamically stable?
Yes — Cs2HgCl4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cs2HgCl4?
The lowest-energy reported polymorph of Cs2HgCl4 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of Cs2HgCl4?
The computed density of the ground-state structure of Cs2HgCl4 is 3.97 g/cm³.
How many polymorphs of Cs2HgCl4 are known?
7 structures of Cs2HgCl4 are reported across 3 databases, spanning 4 distinct space groups.
What elements does Cs2HgCl4 contain?
Cs2HgCl4 contains Cl, Cs, and Hg (3 elements).
Where does the data for Cs2HgCl4 come from?
Cs2HgCl4 data is cross-referenced from materials_project, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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