Nb3N5
Niobium nitride is a ceramic material known for its stability and hardness. It is primarily investigated for its potential in advanced electronic components and as a protective coating due to its robust chemical properties.
Overview
Key Properties
Cross-validated computational properties for Nb3N5, aggregated across 3 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.
0.70 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.
0.015 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
23
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Nb3N5, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.70 | 0.0146 | -15.938 | 5.50 |
| P2 (No. 3) | Monoclinic | — | — | — | 5.00 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.50 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.58 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 5.45 |
| P3m1 (No. 156) | Trigonal | — | — | — | 6.06 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.27 |
| Cm (No. 8) | Monoclinic | — | — | — | 6.79 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 7.56 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.43 |
| P1 (No. 1) | Triclinic | — | — | — | 7.66 |
| P1 (No. 1) | Triclinic | — | — | — | 8.79 |
Uses
Applications
Where Nb3N5 is used.
Thin film coatingsSuperconducting materials researchSemiconductor device development
Reference
Frequently Asked Questions
Common questions about Nb3N5, answered from cross-validated data.
What is Nb3N5?
Niobium nitride is a ceramic material known for its stability and hardness. It is primarily investigated for its potential in advanced electronic components and as a protective coating due to its robust chemical properties.
More questions
What is Nb3N5 used for?
Nb3N5 is used in thin film coatings, superconducting materials research, and semiconductor device development.
What is the band gap of Nb3N5?
Nb3N5 has a DFT-computed band gap of 0.70 eV across 23 reported structures.
Is Nb3N5 a metal, semiconductor, or insulator?
With a band gap up to 0.70 eV it is a semiconductor.
Is Nb3N5 thermodynamically stable?
Nb3N5 has a lowest energy above hull of 0.015 eV/atom (near hull (likely stable)).
What is the crystal structure of Nb3N5?
The lowest-energy reported polymorph of Nb3N5 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of Nb3N5?
The computed density of the ground-state structure of Nb3N5 is 5.50 g/cm³.
How many polymorphs of Nb3N5 are known?
23 structures of Nb3N5 are reported across 3 databases, spanning 10 distinct space groups.
What elements does Nb3N5 contain?
Nb3N5 contains N and Nb (2 elements).
Where does the data for Nb3N5 come from?
Nb3N5 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
Related Compounds
Other Ultra-High-Temperature Ceramics 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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