P6Ru2
P6Ru2 has a DFT band gap of 1.14 eV across 6 reported structures in 5 space groups; its lowest-energy polymorph is triclinic (P-1 (No. 2)). Cross-validated across 5 computational databases.
At a glance
Key Properties
Cross-validated computational properties for P6Ru2, 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.
1.14 eV
Range across DFT structures
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.
6
5 databases, 5 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for P6Ru2, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.14 | 0.0000 | -13.700 | 5.28 |
| P63/mmc (No. 194) | — | — | — | — | — |
| — | — | — | — | — | 4.87 |
| Pmmn (No. 59) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 2.78 |
Reference
Frequently Asked Questions
Common questions about P6Ru2, answered from cross-validated data.
What is the band gap of P6Ru2?
P6Ru2 has a DFT-computed band gap of 1.14 eV across 6 reported structures.
More questions
Is P6Ru2 a metal, semiconductor, or insulator?
With a band gap up to 1.14 eV it is a semiconductor.
Is P6Ru2 thermodynamically stable?
Yes — P6Ru2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of P6Ru2?
The lowest-energy reported polymorph of P6Ru2 is triclinic symmetry, space group P-1 (No. 2).
What is the density of P6Ru2?
The computed density of the ground-state structure of P6Ru2 is 5.28 g/cm³.
How many polymorphs of P6Ru2 are known?
6 structures of P6Ru2 are reported across 5 databases, spanning 5 distinct space groups.
What elements does P6Ru2 contain?
P6Ru2 contains P and Ru (2 elements).
Where does the data for P6Ru2 come from?
P6Ru2 data is cross-referenced from materials_project, nomad, omat24, aflow, cod.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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