NbPt2
NbPt2 is a thermodynamically stable intermetallic alloy composed of niobium and platinum that exhibits metallic electronic behavior.
About NbPt2
NbPt2 is a metallic platinum-group alloy that occupies a stable position on the convex hull. Its structural integrity and electronic properties make it a significant subject of investigation within the field of intermetallic catalysts. The material exhibits a high degree of structural diversity, as evidenced by the numerous reported configurations across multiple databases. This stability and complexity suggest potential for specialized catalytic applications where robust metallic phases are required. By leveraging the unique interaction between niobium and platinum, this alloy serves as a critical component in understanding the behavior of transition metal systems under various conditions.
Key Properties
Cross-validated computational properties for NbPt2, aggregated across 6 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 NbPt2. 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 NbPt2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.00 | 0.0000 | -43.319 | 16.75 |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.3178 | -43.001 | 16.29 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 16.93 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 15.87 |
| P-1 (No. 2) | Triclinic | — | — | — | 9.57 |
| C2/c (No. 15) | Monoclinic | — | — | — | 15.76 |
| C2/c (No. 15) | Monoclinic | — | — | — | 11.67 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.32 |
| C2/m (No. 12) | Monoclinic | — | — | — | 9.67 |
| C2/m (No. 12) | Monoclinic | — | — | — | 10.18 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 10.29 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 14.75 |
Applications
Where NbPt2 is used.
Frequently Asked Questions
Common questions about NbPt2, answered from cross-validated data.
What is NbPt2?
NbPt2 is a thermodynamically stable intermetallic alloy composed of niobium and platinum that exhibits metallic electronic behavior.
What is NbPt2 used for?
What is the band gap of NbPt2?
Is NbPt2 a metal, semiconductor, or insulator?
Is NbPt2 thermodynamically stable?
What is the crystal structure of NbPt2?
What is the density of NbPt2?
How many polymorphs of NbPt2 are known?
What elements does NbPt2 contain?
Where does the data for NbPt2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the class of platinum-group alloy catalysts, NbPt2 distinguishes itself through its thermodynamic stability compared to more volatile or metastable counterparts like BaPd or Ga2Ru. While many members of this group, such as As2Pt or IrSe2, are frequently studied for their specific coordination environments, NbPt2 stands out as a highly reliable, structurally well-defined metallic phase that provides a stable baseline for catalytic research.
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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