MoRu3
This intermetallic compound is composed of molybdenum and ruthenium. It is primarily studied in materials science for its structural properties and behavior within complex alloy systems.
Overview
Key Properties
Cross-validated computational properties for MoRu3, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
45
4 databases, 14 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for MoRu3, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -25.638 | 11.81 |
| P4mm (No. 99) | Tetragonal | — | — | — | 7.57 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.32 |
| Cm (No. 8) | Monoclinic | — | — | — | 11.84 |
| Cm (No. 8) | Monoclinic | — | — | — | 11.34 |
| P21/m (No. 11) | Monoclinic | — | — | — | 9.67 |
| P21/m (No. 11) | Monoclinic | — | — | — | 11.13 |
| P21/m (No. 11) | Monoclinic | — | — | — | 10.38 |
| Cm (No. 8) | Monoclinic | — | — | — | 10.30 |
| C2/m (No. 12) | Monoclinic | — | — | — | 11.58 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.70 |
| P1 (No. 1) | Triclinic | — | — | — | 5.50 |
Uses
Applications
Where MoRu3 is used.
Materials science researchFundamental condensed matter physics studies
Reference
Frequently Asked Questions
Common questions about MoRu3, answered from cross-validated data.
What is MoRu3?
This intermetallic compound is composed of molybdenum and ruthenium. It is primarily studied in materials science for its structural properties and behavior within complex alloy systems.
More questions
What is MoRu3 used for?
MoRu3 is used in materials science research and fundamental condensed matter physics studies.
What is the band gap of MoRu3?
MoRu3 is computed to be metallic (no band gap) in the reported DFT structures.
Is MoRu3 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is MoRu3 thermodynamically stable?
Yes — MoRu3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of MoRu3?
The lowest-energy reported polymorph of MoRu3 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of MoRu3?
The computed density of the ground-state structure of MoRu3 is 11.81 g/cm³.
How many polymorphs of MoRu3 are known?
45 structures of MoRu3 are reported across 4 databases, spanning 14 distinct space groups.
What elements does MoRu3 contain?
MoRu3 contains Mo and Ru (2 elements).
Where does the data for MoRu3 come from?
MoRu3 data is cross-referenced from materials_project, mpaloe, omat24, jarvis.
Explore
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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