Basic Information
Formula
NbN
MP-ID
mp-999357
Elements
2
Sites
4
Density
7.9785
g/cm³
Volume
44.50
ų
Cell a
2.9517
Å
Cell b
2.9517
Å
Cell c
5.8982
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.31 | 2.9491 | 55.9 | (0,0,0,2) |
| 35.11 | 2.5562 | 44.5 | (1,-1,0,0) |
| 35.11 | 2.5562 | 89.0 | (1,0,-1,0) |
| 38.38 | 2.3454 | 1.1 | (1,-1,0,1) |
| 38.38 | 2.3454 | 2.3 | (1,0,-1,1) |
| 47.05 | 1.9316 | 50.0 | (1,-1,0,2) |
| 47.05 | 1.9316 | 100.0 | (1,0,-1,2) |
| 62.98 | 1.4758 | 22.2 | (2,-1,-1,0) |
| 62.98 | 1.4758 | 11.1 | (1,1,-2,0) |
| 63.04 | 1.4746 | 11.0 | (0,0,0,4) |
| 71.48 | 1.3198 | 19.7 | (2,-1,-1,2) |
| 71.48 | 1.3198 | 9.9 | (1,1,-2,2) |
| 74.19 | 1.2781 | 4.9 | (2,-2,0,0) |
| 74.19 | 1.2781 | 9.9 | (2,0,-2,0) |
| 74.25 | 1.2773 | 9.9 | (1,-1,0,4) |
| 74.25 | 1.2773 | 19.8 | (1,0,-1,4) |
| 82.20 | 1.1727 | 9.2 | (2,-2,0,2) |
| 82.20 | 1.1727 | 18.3 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-1.09073
eV/atom
Energy/atom
-18.02214
eV/atom
Energy above Hull
0.1561
eV/atom
Uncorrected Energy
-10.1305
eV/atom
Volume/atom
11.13
ų
c/a Ratio
1.9983
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
304.910
GPa
GVRH
165.167
GPa
Young's Modulus E
419.716
GPa
Poisson Ratio ν
0.271
Pugh Ratio K/G
1.846
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.445
Lame λ
194.799
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.730
Family
Binary Alloy
Matrix Element
Nb · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999357
Reference Citation
The crystal structure and related material properties of NbN were obtained from the Materials Project database (MP-ID: mp-999357, 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 2.95167875
_cell_length_b 2.95167875
_cell_length_c 5.89818900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001685
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbN
_chemical_formula_sum 'Nb2 N2'
_cell_volume 44.50280863
_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 0.00000000 0.00000000 0.50000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.33333300 0.66666700 0.75000000 1.0
N N3 1 0.66666700 0.33333300 0.25000000 1.0
