Ce2MgSe4
Ce2MgSe4 is a metastable semiconducting compound composed of cerium, magnesium, and selenium.
About Ce2MgSe4
Ce2MgSe4 is a complex selenide compound characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique structural configuration within the broader family of rare-earth magnesium chalcogenides, offering researchers a distinct platform to study phase stability and electronic transport properties.
This material is of significant interest in solid-state chemistry due to its diverse structural manifestations, with numerous reported configurations across multiple databases. Its specific arrangement of cerium, magnesium, and selenium atoms provides a foundation for investigating how metastable compounds can be stabilized or utilized in specialized electronic applications.
Key Properties
Cross-validated computational properties for Ce2MgSe4, 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 Ce2MgSe4. 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 Ce2MgSe4, 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 | 0.0000 | -1.707 | — |
| Pca21 (No. 29) | orthorhombic | 0.00 | 0.0587 | -5.790 | 5.37 |
| I-42d (No. 122) | tetragonal | 0.01 | 0.0712 | -5.777 | 5.99 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0794 | -5.769 | 4.65 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.1162 | -5.732 | 5.08 |
| Pnma (No. 62) | orthorhombic | 0.14 | 0.1778 | -5.671 | 5.13 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.01 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.98 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.13 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.08 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.06 |
| I-42d (No. 122) | tetragonal | — | — | — | 5.77 |
Applications
Where Ce2MgSe4 is used.
Frequently Asked Questions
Common questions about Ce2MgSe4, answered from cross-validated data.
What is Ce2MgSe4?
Ce2MgSe4 is a metastable semiconducting compound composed of cerium, magnesium, and selenium.
What is Ce2MgSe4 used for?
What is the band gap of Ce2MgSe4?
Is Ce2MgSe4 a metal, semiconductor, or insulator?
Is Ce2MgSe4 thermodynamically stable?
What is the crystal structure of Ce2MgSe4?
What is the density of Ce2MgSe4?
How many polymorphs of Ce2MgSe4 are known?
What elements does Ce2MgSe4 contain?
Where does the data for Ce2MgSe4 come from?
How It Compares
As a metastable semiconducting selenide, Ce2MgSe4 occupies a specialized niche in materials science. Without direct structural siblings in this specific class, it serves as a primary reference point for understanding the interplay between rare-earth elements and chalcogenide frameworks in metastable systems.
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.
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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