Cr2HgS4
Cr2HgS4 is a stable semiconducting sulfide material used in solid-state research.
About Cr2HgS4
Cr2HgS4 is a complex sulfide compound that exhibits semiconducting electronic behavior. Its status as a thermodynamically stable phase on the convex hull suggests a robust structural configuration, making it a subject of interest for fundamental materials research.
Given its composition of chromium, mercury, and sulfur, this material is investigated for its unique electronic properties. It serves as a valuable case study for researchers exploring the synthesis and stability of ternary and quaternary chalcogenides in solid-state chemistry.
Key Properties
Cross-validated computational properties for Cr2HgS4, aggregated across 4 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 Cr2HgS4. 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 Cr2HgS4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -6.019 | 5.26 |
| — | — | 0.00 | 0.0195 | -0.713 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0511 | -0.525 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.0909 | -5.928 | 4.94 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.1007 | -5.918 | 5.05 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1010 | -5.918 | 4.88 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1046 | -0.471 | — |
| Pnma (No. 62) | orthorhombic | 0.17 | 0.1372 | -5.882 | 5.52 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1433 | -5.876 | 5.66 |
| P-1 (No. 2) | triclinic | 0.00 | 0.2278 | -5.791 | 4.64 |
| Pca21 (No. 29) | orthorhombic | 0.11 | 0.2576 | -5.761 | 5.47 |
| — | — | 0.00 | 0.2681 | -0.464 | — |
Applications
Where Cr2HgS4 is used.
Frequently Asked Questions
Common questions about Cr2HgS4, answered from cross-validated data.
What is Cr2HgS4?
Cr2HgS4 is a stable semiconducting sulfide material used in solid-state research.
What is Cr2HgS4 used for?
What is the band gap of Cr2HgS4?
Is Cr2HgS4 a metal, semiconductor, or insulator?
Is Cr2HgS4 thermodynamically stable?
What is the crystal structure of Cr2HgS4?
What is the density of Cr2HgS4?
How many polymorphs of Cr2HgS4 are known?
What elements does Cr2HgS4 contain?
Where does the data for Cr2HgS4 come from?
How It Compares
As a thermodynamically stable compound, Cr2HgS4 represents a well-defined structural archetype within its class of complex sulfides. It serves as a benchmark for understanding how the integration of transition metals and heavy chalcogens influences the electronic band structure and overall phase stability of similar semiconducting systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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