Ce2MgS4
Ce2MgS4 is a metastable semiconducting ternary sulfide containing cerium, magnesium, and sulfur.
About Ce2MgS4
Ce2MgS4 is a complex ternary sulfide composed of cerium, magnesium, and sulfur. As a semiconducting material, it represents an interesting niche in sulfide chemistry where the interplay between rare-earth elements and alkaline earth metals dictates its electronic behavior.
Because it is characterized as metastable, this compound is a subject of significant interest for researchers studying phase stability and synthesis pathways. Its existence across multiple reported structures highlights its structural versatility and the complexity involved in stabilizing this specific stoichiometry.
Key Properties
Cross-validated computational properties for Ce2MgS4, 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 Ce2MgS4. 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 Ce2MgS4, 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. |
|---|---|---|---|---|---|
| I-42d (No. 122) | tetragonal | 0.00 | 0.0425 | -1.950 | — |
| Pnma (No. 62) | orthorhombic | 0.14 | 0.0685 | -6.361 | 3.69 |
| Pca21 (No. 29) | orthorhombic | 0.00 | 0.0795 | -6.351 | 4.43 |
| I-42d (No. 122) | tetragonal | 0.00 | 0.0995 | -6.330 | 4.76 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.1229 | -6.307 | 3.80 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1384 | -6.292 | 3.96 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.72 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.72 |
| I-42d (No. 122) | tetragonal | — | — | — | 4.57 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.69 |
| I-42d (No. 122) | tetragonal | — | — | — | 4.64 |
| I-42d (No. 122) | tetragonal | — | — | — | 4.76 |
Applications
Where Ce2MgS4 is used.
Frequently Asked Questions
Common questions about Ce2MgS4, answered from cross-validated data.
What is Ce2MgS4?
Ce2MgS4 is a metastable semiconducting ternary sulfide containing cerium, magnesium, and sulfur.
What is Ce2MgS4 used for?
What is the band gap of Ce2MgS4?
Is Ce2MgS4 a metal, semiconductor, or insulator?
Is Ce2MgS4 thermodynamically stable?
What is the crystal structure of Ce2MgS4?
What is the density of Ce2MgS4?
How many polymorphs of Ce2MgS4 are known?
What elements does Ce2MgS4 contain?
Where does the data for Ce2MgS4 come from?
How It Compares
As a unique ternary sulfide, Ce2MgS4 occupies a specialized role within the broader landscape of rare-earth chalcogenides. Unlike more common binary sulfides, this compound demonstrates the potential for structural diversity inherent in multi-element systems, serving as a case study for how complex compositions can be stabilized despite their metastable nature.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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