La2MgS4
La2MgS4 is a metastable semiconducting sulfide compound containing lanthanum and magnesium.
About La2MgS4
La2MgS4 is a ternary sulfide compound composed of lanthanum, magnesium, and sulfur. As a semiconducting material, it represents a complex arrangement of elements that offers unique electronic properties for researchers investigating new functional chalcogenides.
Although it is classified as a metastable phase, the compound has been identified across multiple structural databases, highlighting significant interest in its formation. Its existence in various structural configurations suggests a flexible lattice that may be tuned for specific electronic or optical applications.
Key Properties
Cross-validated computational properties for La2MgS4, 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 La2MgS4. 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 La2MgS4, 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 | 2.13 | 0.0000 | -2.098 | — |
| Pnma (No. 62) | orthorhombic | 2.89 | 0.0522 | -6.211 | 3.57 |
| Pca21 (No. 29) | orthorhombic | 1.67 | 0.0628 | -6.201 | 4.11 |
| Pnma (No. 62) | orthorhombic | 2.20 | 0.0715 | -2.026 | — |
| I-42d (No. 122) | tetragonal | 2.17 | 0.0888 | -6.175 | 4.44 |
| Fd-3m (No. 227) | cubic | 1.68 | 0.1159 | -6.148 | 3.60 |
| Pnma (No. 62) | orthorhombic | 2.23 | 0.1275 | -6.136 | 3.77 |
| Pnma (No. 62) | orthorhombic | 1.96 | 0.1714 | -6.092 | 4.00 |
| P-1 (No. 2) | triclinic | 2.16 | 0.2353 | -6.028 | 3.48 |
| Pnma (No. 62) | orthorhombic | — | — | — | 4.03 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.57 |
| Fd-3m (No. 227) | cubic | — | — | — | 3.63 |
Applications
Where La2MgS4 is used.
Frequently Asked Questions
Common questions about La2MgS4, answered from cross-validated data.
What is La2MgS4?
La2MgS4 is a metastable semiconducting sulfide compound containing lanthanum and magnesium.
What is La2MgS4 used for?
What is the band gap of La2MgS4?
Is La2MgS4 a metal, semiconductor, or insulator?
Is La2MgS4 thermodynamically stable?
What is the crystal structure of La2MgS4?
What is the density of La2MgS4?
How many polymorphs of La2MgS4 are known?
What elements does La2MgS4 contain?
Where does the data for La2MgS4 come from?
How It Compares
As a member of the broader class of ternary lanthanum-based sulfides, La2MgS4 serves as a specialized example of how divalent cations like magnesium can influence the structural landscape of rare-earth chalcogenides. Its metastable nature distinguishes it from more common, highly stable binary sulfides, positioning it as a subject of interest for synthesis studies and phase-stability research.
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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