Lu2MgS4
Lu2MgS4 is a stable, semiconducting ternary sulfide material of interest for its structural and electronic properties.
About Lu2MgS4
Lu2MgS4 is a complex ternary sulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within the lutetium-magnesium-sulfur system.
The material has garnered significant interest in structural chemistry, evidenced by its presence across multiple independent databases. Its stability and electronic nature make it a compelling subject for researchers investigating novel chalcogenide semiconductors for specialized optoelectronic or solid-state applications.
Key Properties
Cross-validated computational properties for Lu2MgS4, aggregated across 5 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 Lu2MgS4. 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 Lu2MgS4, 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. |
|---|---|---|---|---|---|
| — | — | 2.13 | 0.0000 | -2.066 | — |
| Fd-3m (No. 227) | cubic | 2.03 | 0.0000 | -2.067 | — |
| Fd-3m (No. 227) | cubic | 1.98 | 0.0000 | -6.067 | 5.11 |
| Pnma (No. 62) | orthorhombic | 2.61 | 0.0361 | -6.031 | 5.02 |
| Pca21 (No. 29) | orthorhombic | 1.54 | 0.0394 | -6.027 | 5.69 |
| Pnma (No. 62) | orthorhombic | 1.99 | 0.0744 | -5.992 | 5.39 |
| Pnma (No. 62) | orthorhombic | 1.98 | 0.0777 | -1.990 | — |
| I-42d (No. 122) | tetragonal | 2.61 | 0.1196 | -5.947 | 6.09 |
| P-1 (No. 2) | triclinic | 2.72 | 0.2005 | -5.866 | 4.53 |
| P-1 (No. 2) | triclinic | 2.22 | 0.2010 | -1.867 | — |
| Pnma (No. 62) | orthorhombic | 1.73 | 0.2790 | -5.788 | 5.22 |
| Pnma (No. 62) | orthorhombic | — | — | — | 5.64 |
Applications
Where Lu2MgS4 is used.
Frequently Asked Questions
Common questions about Lu2MgS4, answered from cross-validated data.
What is Lu2MgS4?
Lu2MgS4 is a stable, semiconducting ternary sulfide material of interest for its structural and electronic properties.
What is Lu2MgS4 used for?
What is the band gap of Lu2MgS4?
Is Lu2MgS4 a metal, semiconductor, or insulator?
Is Lu2MgS4 thermodynamically stable?
What is the crystal structure of Lu2MgS4?
How many polymorphs of Lu2MgS4 are known?
What elements does Lu2MgS4 contain?
Where does the data for Lu2MgS4 come from?
How It Compares
As a distinct ternary sulfide, Lu2MgS4 occupies a unique position in the landscape of rare-earth magnesium chalcogenides. It serves as a benchmark for stability within its chemical family, providing a foundational reference point for exploring the structural diversity and electronic tuning potential of similar lutetium-based compounds.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- 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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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