La2MgSe4
La2MgSe4 is a metastable semiconducting compound composed of lanthanum, magnesium, and selenium.
About La2MgSe4
La2MgSe4 is a complex ternary selenide featuring lanthanum, magnesium, and selenium. As a semiconducting material, it represents a unique intersection of rare-earth chemistry and chalcogenide physics, offering distinct electronic properties that differentiate it from simpler binary compounds. Its existence as a metastable phase highlights the intricate synthesis conditions required to stabilize its specific crystalline arrangement. The material is of significant interest to researchers investigating novel semiconductors for specialized optoelectronic or thermoelectric applications. Due to its structural complexity, it serves as a valuable subject for understanding how composition influences electronic behavior in ternary systems.
Key Properties
Cross-validated computational properties for La2MgSe4, 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 La2MgSe4. 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 La2MgSe4, 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 | 1.69 | 0.0000 | -1.872 | — |
| Pnma (No. 62) | orthorhombic | 2.51 | 0.0488 | -5.666 | 4.52 |
| Pca21 (No. 29) | orthorhombic | 1.35 | 0.0512 | -5.663 | 5.20 |
| Pnma (No. 62) | orthorhombic | 1.85 | 0.0600 | -1.812 | — |
| I-42d (No. 122) | tetragonal | 1.71 | 0.0745 | -5.640 | 5.63 |
| Fd-3m (No. 227) | cubic | 1.33 | 0.0884 | -5.626 | 4.57 |
| Pnma (No. 62) | orthorhombic | 1.88 | 0.1100 | -5.604 | 4.81 |
| P-1 (No. 2) | triclinic | 2.08 | 0.2541 | -5.460 | 4.23 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.81 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.57 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.52 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.59 |
Applications
Where La2MgSe4 is used.
Frequently Asked Questions
Common questions about La2MgSe4, answered from cross-validated data.
What is La2MgSe4?
La2MgSe4 is a metastable semiconducting compound composed of lanthanum, magnesium, and selenium.
What is La2MgSe4 used for?
What is the band gap of La2MgSe4?
Is La2MgSe4 a metal, semiconductor, or insulator?
Is La2MgSe4 thermodynamically stable?
What is the crystal structure of La2MgSe4?
What is the density of La2MgSe4?
How many polymorphs of La2MgSe4 are known?
What elements does La2MgSe4 contain?
Where does the data for La2MgSe4 come from?
How It Compares
As a ternary selenide, La2MgSe4 occupies a specialized niche within the broader landscape of semiconducting chalcogenides. While many binary selenides are well-characterized, this compound exemplifies the structural diversity possible when incorporating lanthanum and magnesium into a single lattice, providing a unique case study in the stabilization of metastable phases.
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.
Analyze La2MgSe4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →