Basic Information
Formula
NbN
MP-ID
mp-999355
Elements
2
Sites
4
Density
6.5984
g/cm³
Volume
53.81
ų
Cell a
3.2006
Å
Cell b
3.2006
Å
Cell c
6.0657
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.45 | 3.0329 | 54.2 | (0,0,0,2) |
| 32.30 | 2.7718 | 48.6 | (1,0,-1,0) |
| 35.61 | 2.5210 | 100.0 | (1,0,-1,1) |
| 35.61 | 2.5210 | 50.0 | (1,-1,0,1) |
| 44.27 | 2.0460 | 17.6 | (1,0,-1,2) |
| 44.27 | 2.0460 | 8.8 | (1,-1,0,2) |
| 56.32 | 1.6335 | 54.2 | (1,0,-1,3) |
| 57.60 | 1.6003 | 11.2 | (1,1,-2,0) |
| 57.60 | 1.6003 | 22.4 | (2,-1,-1,0) |
| 61.11 | 1.5164 | 7.0 | (0,0,0,4) |
| 66.01 | 1.4153 | 10.6 | (1,1,-2,2) |
| 66.01 | 1.4153 | 21.2 | (2,-1,-1,2) |
| 67.60 | 1.3859 | 3.4 | (2,0,-2,0) |
| 67.60 | 1.3859 | 1.7 | (2,-2,0,0) |
| 69.58 | 1.3511 | 13.8 | (2,0,-2,1) |
| 69.58 | 1.3511 | 6.9 | (2,-2,0,1) |
| 70.83 | 1.3304 | 4.4 | (1,0,-1,4) |
| 70.83 | 1.3304 | 2.2 | (1,-1,0,4) |
| 75.41 | 1.2605 | 3.6 | (2,0,-2,2) |
| 75.41 | 1.2605 | 1.8 | (2,-2,0,2) |
| 84.81 | 1.1431 | 10.6 | (2,0,-2,3) |
| 84.81 | 1.1431 | 5.3 | (2,-2,0,3) |
| 87.84 | 1.1114 | 10.9 | (1,0,-1,5) |
| 88.91 | 1.1007 | 5.0 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-0.86365
eV/atom
Energy/atom
-17.79506
eV/atom
Energy above Hull
0.3831
eV/atom
Uncorrected Energy
-9.9035
eV/atom
Volume/atom
13.45
ų
c/a Ratio
1.8952
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
224.464
GPa
GVRH
53.216
GPa
Young's Modulus E
147.956
GPa
Poisson Ratio ν
0.390
Pugh Ratio K/G
4.218
Vickers Hardness Est.
0.797
GPa
Ductility
Brittle
Anisotropy
0.955
Lame λ
188.987
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9550
Homogeneous Poisson ν
0.3900
Debye Temperature
401.8
K
Sound Velocity
3,210.5
m/s
Homogeneity
0.3900
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999355
Reference Citation
The crystal structure and related material properties of NbN were obtained from the Materials Project database (MP-ID: mp-999355, 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
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Raw CIF Data
# generated using pymatgen
data_NbN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20057726
_cell_length_b 3.20057726
_cell_length_c 6.06570400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998470
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbN
_chemical_formula_sum 'Nb2 N2'
_cell_volume 53.81068772
_cell_formula_units_Z 2
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 0.33333300 0.66666700 0.48639900 1.0
Nb Nb1 1 0.66666700 0.33333300 0.98639900 1.0
N N2 1 0.33333300 0.66666700 0.15760100 1.0
N N3 1 0.66666700 0.33333300 0.65760100 1.0
