MgCu2GeS4
MgCu2GeS4 is a semiconducting quaternary sulfide compound that is theoretically stable enough to be a target for experimental synthesis.
About MgCu2GeS4
MgCu2GeS4 is a quaternary sulfide compound composed of magnesium, copper, germanium, and sulfur. As a semiconducting material, it is of significant interest for researchers exploring complex chalcogenide systems for potential electronic and energy-related applications. Its electronic structure is characteristic of materials that can be tuned for specific light-matter interactions, making it a subject of ongoing investigation in solid-state chemistry. The material is considered to be near the thermodynamic hull, indicating that it is a viable candidate for successful laboratory synthesis and characterization. With multiple reported structural variations across databases, it represents a flexible platform for exploring how atomic arrangement influences the physical properties of quaternary sulfides.
Key Properties
Cross-validated computational properties for MgCu2GeS4, 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 MgCu2GeS4. 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 MgCu2GeS4, 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. |
|---|---|---|---|---|---|
| — | — | 0.84 | 0.0009 | -0.751 | — |
| I-42m (No. 121) | tetragonal | 0.65 | 0.0011 | -4.720 | 3.71 |
| Cm (No. 8) | monoclinic | 0.67 | 0.0017 | -4.719 | 3.72 |
| Pmn21 (No. 31) | orthorhombic | 0.76 | 0.0019 | -4.719 | 3.72 |
| Pmn21 (No. 31) | orthorhombic | 0.73 | 0.0093 | -0.689 | — |
| I-42m (No. 121) | tetragonal | 0.68 | 0.0206 | -0.678 | — |
| Fmm2 (No. 42) | orthorhombic | 0.73 | 0.1305 | -4.590 | 3.53 |
| I222 (No. 23) | orthorhombic | 1.04 | 0.1546 | -4.566 | 3.53 |
| I222 (No. 23) | orthorhombic | — | — | — | 3.67 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 3.80 |
| I222 (No. 23) | orthorhombic | — | — | — | 3.53 |
| Fmm2 (No. 42) | orthorhombic | — | — | — | 3.62 |
Applications
Where MgCu2GeS4 is used.
Frequently Asked Questions
Common questions about MgCu2GeS4, answered from cross-validated data.
What is MgCu2GeS4?
MgCu2GeS4 is a semiconducting quaternary sulfide compound that is theoretically stable enough to be a target for experimental synthesis.
What is MgCu2GeS4 used for?
What is the band gap of MgCu2GeS4?
Is MgCu2GeS4 a metal, semiconductor, or insulator?
Is MgCu2GeS4 thermodynamically stable?
What is the crystal structure of MgCu2GeS4?
What is the density of MgCu2GeS4?
How many polymorphs of MgCu2GeS4 are known?
What elements does MgCu2GeS4 contain?
Where does the data for MgCu2GeS4 come from?
How It Compares
As a quaternary sulfide, MgCu2GeS4 occupies a unique niche in the landscape of complex chalcogenides, where the interplay between its four constituent elements allows for diverse structural configurations. Unlike simpler binary or ternary sulfides, this compound offers a complex structural landscape that provides researchers with significant opportunities to manipulate its semiconducting behavior through compositional or structural engineering.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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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