MgRu2W
MgRu2W is a stable, semiconducting ternary alloy composed of magnesium, ruthenium, and tungsten that serves as a specialized material in the study of platinum-group catalysts.
About MgRu2W
MgRu2W is a distinct member of the platinum-group alloy catalyst family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase situated on the convex hull, it represents a robust crystalline arrangement that has been identified across multiple structural databases. Its composition, involving magnesium, ruthenium, and tungsten, suggests a complex interplay of metallic and covalent bonding that dictates its physical behavior. This material is of significant interest to researchers investigating the electronic structure of ternary intermetallic compounds for specialized catalytic applications. Its stability makes it a reliable candidate for experimental synthesis and further characterization in materials science studies.
Key Properties
Cross-validated computational properties for MgRu2W, 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.
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 MgRu2W. 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 MgRu2W, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -8.431 | 11.72 |
| — | — | 0.00 | 0.0001 | -0.158 | — |
| — | — | 0.00 | 0.0002 | -0.158 | — |
| — | — | 0.00 | 0.0353 | -0.123 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0445 | -0.186 | — |
| — | — | 0.00 | 0.1029 | -0.055 | — |
| — | — | 0.00 | 0.1030 | -0.055 | — |
| Immm (No. 71) | orthorhombic | 0.00 | 0.2733 | 0.043 | — |
| — | — | 0.00 | 0.3602 | 0.202 | — |
| — | — | 0.00 | 0.4125 | 0.254 | — |
| — | — | 0.00 | 1.0951 | 0.937 | — |
| Immm (No. 71) | orthorhombic | 0.13 | 3.4490 | -4.982 | 0.86 |
Applications
Where MgRu2W is used.
Frequently Asked Questions
Common questions about MgRu2W, answered from cross-validated data.
What is MgRu2W?
MgRu2W is a stable, semiconducting ternary alloy composed of magnesium, ruthenium, and tungsten that serves as a specialized material in the study of platinum-group catalysts.
What is MgRu2W used for?
What is the band gap of MgRu2W?
Is MgRu2W a metal, semiconductor, or insulator?
Is MgRu2W thermodynamically stable?
What is the crystal structure of MgRu2W?
What is the density of MgRu2W?
How many polymorphs of MgRu2W are known?
What elements does MgRu2W contain?
Where does the data for MgRu2W come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse class of platinum-group alloys, MgRu2W occupies a unique niche compared to siblings like GeRu or Ga2Ru. While many members of this group exhibit metallic conductivity, MgRu2W stands out due to its semiconducting character, offering a different electronic landscape for surface-mediated reactions compared to the more traditional metallic catalysts in the set.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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