NiN
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1009488 · Space group: Fm-3m (#225)
Basic Information
Formula
NiN
MP-ID
mp-1009488
Elements
2
Sites
2
Density
7.2101
g/cm³
Volume
16.74
ų
Cell a
2.8716
Å
Cell b
2.8716
Å
Cell c
2.8716
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 5)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 38.39 | 2.3446 | 94.2 | (1,1,1) |
| 44.63 | 2.0305 | 100.0 | (1,1,0) |
| 64.95 | 1.4358 | 57.0 | (2,1,1) |
| 78.04 | 1.2244 | 34.3 | (2,2,1) |
| 82.24 | 1.1723 | 18.2 | (2,2,2) |
Energy Properties
Formation Energy/atom
0.47247
eV/atom
Energy/atom
-10.08276
eV/atom
Energy above Hull
0.4725
eV/atom
Uncorrected Energy
-6.4451
eV/atom
Volume/atom
8.37
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
0.0046
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000280
μB/ų
Elastic Properties
KVRH
258.337
GPa
GVRH
85.169
GPa
Young's Modulus E
230.208
GPa
Poisson Ratio ν
0.351
Pugh Ratio K/G
3.033
Vickers Hardness Est.
4.352
GPa
Ductility
Brittle
Anisotropy
0.001
Lame λ
201.558
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 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
0.589
Family
Ni-based Alloy
Matrix Element
Ni · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0010
Homogeneous Poisson ν
0.3510
Debye Temperature
566.5
K
Sound Velocity
3,864.9
m/s
Homogeneity
0.3510
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009488
Reference Citation
The crystal structure and related material properties of NiN were obtained from the Materials Project database (MP-ID: mp-1009488, 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_NiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87156347
_cell_length_b 2.87156347
_cell_length_c 2.87156347
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiN
_chemical_formula_sum 'Ni1 N1'
_cell_volume 16.74326922
_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
Ni Ni0 1 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.50000000 0.50000000 0.50000000 1.0
