CeMgS3
CeMgS3 is a metastable semiconducting ternary sulfide compound containing cerium, magnesium, and sulfur.
About CeMgS3
CeMgS3 is a ternary sulfide compound composed of cerium, magnesium, and sulfur. As a semiconducting material, it represents a specialized area of study within inorganic chemistry, characterized by its complex structural arrangements and electronic properties.
Because it is classified as metastable, this compound is of particular interest to researchers investigating phase stability and synthesis pathways. Its existence across multiple structural configurations highlights the intricate bonding behaviors inherent in rare-earth magnesium sulfides.
Key Properties
Cross-validated computational properties for CeMgS3, 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 CeMgS3. 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 CeMgS3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 1.06 | 0.0758 | -5.819 | 3.64 |
| C2/m (No. 12) | monoclinic | 0.33 | 0.2612 | -5.633 | 3.46 |
| C2/m (No. 12) | monoclinic | 0.39 | 0.3250 | -1.479 | — |
| R-3 (No. 148) | trigonal | — | — | — | 3.69 |
| R-3 (No. 148) | trigonal | — | — | — | 3.64 |
| R-3 (No. 148) | trigonal | — | — | — | 3.68 |
Applications
Where CeMgS3 is used.
Frequently Asked Questions
Common questions about CeMgS3, answered from cross-validated data.
What is CeMgS3?
CeMgS3 is a metastable semiconducting ternary sulfide compound containing cerium, magnesium, and sulfur.
What is CeMgS3 used for?
What is the band gap of CeMgS3?
Is CeMgS3 a metal, semiconductor, or insulator?
Is CeMgS3 thermodynamically stable?
What is the crystal structure of CeMgS3?
What is the density of CeMgS3?
How many polymorphs of CeMgS3 are known?
What elements does CeMgS3 contain?
Where does the data for CeMgS3 come from?
How It Compares
As a unique ternary sulfide, CeMgS3 serves as a focal point for understanding the interplay between lanthanide elements and alkaline earth metals in sulfur-based frameworks. While it lacks direct structural siblings in this context, it functions as a critical case study for exploring the limits of thermodynamic stability in complex semiconducting chalcogenides.
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)
- 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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