Ce2MgSe4
This compound is a ternary chalcogenide consisting of cerium, magnesium, and selenium. It is primarily studied by researchers in solid-state chemistry for its potential electronic and optical properties in advanced material science applications.
CeMgSe
Overview
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.
0.01–0.14 eV
Range across DFT structures
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.
0.059 eV/atom
Best (lowest) across sources
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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
16
4 databases, 3 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| 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 | 0.11 | 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 |
| I-42d (No. 122) | — | — | — | — | — |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.01 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.08 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.98 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.13 |
| I-42d (No. 122) | Tetragonal | — | — | — | 5.99 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 5.06 |
Uses
Applications
Where Ce2MgSe4 is used.
Solid-state researchSemiconductor material developmentOptical materials study
Reference
Frequently Asked Questions
Common questions about Ce2MgSe4, answered from cross-validated data.
What is Ce2MgSe4?
This compound is a ternary chalcogenide consisting of cerium, magnesium, and selenium. It is primarily studied by researchers in solid-state chemistry for its potential electronic and optical properties in advanced material science applications.
More questions
What is Ce2MgSe4 used for?
Ce2MgSe4 is used in solid-state research, semiconductor material development, and optical materials study.
What is the band gap of Ce2MgSe4?
Ce2MgSe4 has a DFT-computed band gap of 0.01–0.14 eV across 16 reported structures.
Is Ce2MgSe4 a metal, semiconductor, or insulator?
With a band gap up to 0.14 eV it is a semiconductor.
Is Ce2MgSe4 thermodynamically stable?
Ce2MgSe4 has a lowest energy above hull of 0.059 eV/atom (metastable).
What is the crystal structure of Ce2MgSe4?
The lowest-energy reported polymorph of Ce2MgSe4 is orthorhombic symmetry, space group Pca21 (No. 29).
What is the density of Ce2MgSe4?
The computed density of the ground-state structure of Ce2MgSe4 is 5.37 g/cm³.
How many polymorphs of Ce2MgSe4 are known?
16 structures of Ce2MgSe4 are reported across 4 databases, spanning 3 distinct space groups.
What elements does Ce2MgSe4 contain?
Ce2MgSe4 contains Ce, Mg, and Se (3 elements).
Where does the data for Ce2MgSe4 come from?
Ce2MgSe4 data is cross-referenced from materials_project, jarvis, mpaloe, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- alexandria — Data from alexandria.
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