NbN
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1018142 · Space group: F-43m (#216)
Basic Information
Formula
NbN
MP-ID
mp-1018142
Elements
2
Sites
2
Density
6.4517
g/cm³
Volume
27.52
ų
Cell a
3.3888
Å
Cell b
3.3888
Å
Cell c
3.3888
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 7)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.36 | 2.7669 | 100.0 | (1,1,1) |
| 37.53 | 2.3962 | 36.1 | (1,1,0) |
| 54.13 | 1.6944 | 41.0 | (2,1,1) |
| 64.49 | 1.4450 | 38.6 | (2,2,1) |
| 67.73 | 1.3835 | 8.8 | (2,2,2) |
| 80.10 | 1.1981 | 6.1 | (2,2,0) |
| 89.04 | 1.0995 | 16.0 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.82655
eV/atom
Energy/atom
-17.75797
eV/atom
Energy above Hull
0.4202
eV/atom
Uncorrected Energy
-9.8664
eV/atom
Volume/atom
13.76
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0056
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
KVRH
223.571
GPa
GVRH
24.551
GPa
Young's Modulus E
71.052
GPa
Poisson Ratio ν
0.447
Pugh Ratio K/G
9.106
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.719
Lame λ
207.204
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Binary Alloy
Matrix Element
Nb · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7190
Homogeneous Poisson ν
0.4470
Debye Temperature
276.0
K
Sound Velocity
2,222.1
m/s
Homogeneity
0.4470
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018142
Reference Citation
The crystal structure and related material properties of NbN were obtained from the Materials Project database (MP-ID: mp-1018142, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_NbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38875834
_cell_length_b 3.38875834
_cell_length_c 3.38875834
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbN
_chemical_formula_sum 'Nb1 N1'
_cell_volume 27.51736214
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.25000000 0.25000000 0.25000000 1.0
