HgMoS2
HgMoS2 is a semiconducting ternary sulfide compound that is characterized by its metastable thermodynamic state.
About HgMoS2
HgMoS2 is a ternary sulfide compound containing mercury, molybdenum, and sulfur. As a semiconducting material, it represents a complex arrangement of transition metal and chalcogen elements that has been identified through structural databases.
Because it exists above the thermodynamic hull, this compound is considered metastable or unstable under standard conditions. Its rarity in literature reflects the synthetic challenges associated with stabilizing this specific stoichiometry compared to more common binary metal sulfides.
Key Properties
Cross-validated computational properties for HgMoS2, 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 HgMoS2. 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 HgMoS2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 0.14 | 2.2839 | -4.910 | 0.57 |
| — | — | — | — | — | 6.80 |
| No. 0 | unknown | — | — | — | 0.73 |
Frequently Asked Questions
Common questions about HgMoS2, answered from cross-validated data.
What is HgMoS2?
HgMoS2 is a semiconducting ternary sulfide compound that is characterized by its metastable thermodynamic state.
What is the band gap of HgMoS2?
Is HgMoS2 a metal, semiconductor, or insulator?
Is HgMoS2 thermodynamically stable?
What is the crystal structure of HgMoS2?
What is the density of HgMoS2?
How many polymorphs of HgMoS2 are known?
What elements does HgMoS2 contain?
Where does the data for HgMoS2 come from?
How It Compares
As a relatively rare ternary phase, HgMoS2 does not have well-documented siblings within a clearly defined class. It serves as an example of the expansive chemical space of mercury-based transition metal sulfides, where the interplay between the heavy metal cation and the molybdenum-sulfur framework dictates its electronic properties and synthetic accessibility.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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