PRu2
This compound is a metallic phosphide composed of ruthenium and phosphorus. It is primarily studied in the field of solid-state chemistry for its structural properties and potential electronic characteristics.
Overview
Key Properties
Cross-validated computational properties for PRu2, 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)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
120
4 databases, 23 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of PRu2. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for PRu2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -20.383 | 9.79 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.53 |
| R-3m (No. 166) | Trigonal | — | — | — | 7.68 |
| R-3m (No. 166) | Trigonal | — | — | — | 7.63 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.38 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.54 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.82 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 9.60 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 10.36 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 9.81 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.58 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.70 |
Uses
Applications
Where PRu2 is used.
Materials science researchSolid-state physics studies
Reference
Frequently Asked Questions
Common questions about PRu2, answered from cross-validated data.
What is PRu2?
This compound is a metallic phosphide composed of ruthenium and phosphorus. It is primarily studied in the field of solid-state chemistry for its structural properties and potential electronic characteristics.
More questions
What is PRu2 used for?
PRu2 is used in materials science research and solid-state physics studies.
What is the band gap of PRu2?
PRu2 is computed to be metallic (no band gap) in the reported DFT structures.
Is PRu2 a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is PRu2 thermodynamically stable?
Yes — PRu2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of PRu2?
The lowest-energy reported polymorph of PRu2 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of PRu2?
The computed density of the ground-state structure of PRu2 is 9.79 g/cm³.
How many polymorphs of PRu2 are known?
120 structures of PRu2 are reported across 4 databases, spanning 23 distinct space groups.
What elements does PRu2 contain?
PRu2 contains P and Ru (2 elements).
Where does the data for PRu2 come from?
PRu2 data is cross-referenced from materials_project, mpaloe, 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.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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