CrN
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1183691 · Space group: P-6m2 (#187)
Basic Information
Formula
CrN
MP-ID
mp-1183691
Elements
2
Sites
2
Density
6.8744
g/cm³
Volume
15.94
ų
Cell a
2.6718
Å
Cell b
2.6718
Å
Cell c
2.5789
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.79 | 2.5789 | 84.3 | (0,0,0,1) |
| 38.92 | 2.3138 | 88.0 | (1,-1,0,0) |
| 38.92 | 2.3138 | 88.0 | (1,0,-1,0) |
| 38.92 | 2.3138 | 88.0 | (0,1,-1,0) |
| 53.18 | 1.7223 | 100.0 | (1,-1,0,1) |
| 53.18 | 1.7223 | 100.0 | (1,0,-1,1) |
| 53.18 | 1.7223 | 100.0 | (0,1,-1,1) |
| 70.49 | 1.3359 | 22.0 | (2,-1,-1,0) |
| 70.49 | 1.3359 | 22.0 | (1,-2,1,0) |
| 70.49 | 1.3359 | 22.0 | (1,1,-2,0) |
| 73.43 | 1.2895 | 19.2 | (0,0,0,2) |
| 81.07 | 1.1862 | 13.1 | (2,-1,-1,1) |
| 81.07 | 1.1862 | 13.1 | (1,-2,1,1) |
| 81.07 | 1.1862 | 13.1 | (1,1,-2,1) |
| 83.57 | 1.1569 | 7.8 | (2,-2,0,0) |
| 83.57 | 1.1569 | 7.8 | (2,0,-2,0) |
| 83.57 | 1.1569 | 7.8 | (0,2,-2,0) |
| 86.38 | 1.1264 | 14.3 | (1,-1,0,2) |
| 86.38 | 1.1264 | 14.3 | (1,0,-1,2) |
| 86.38 | 1.1264 | 14.3 | (0,1,-1,2) |
Energy Properties
Formation Energy/atom
-0.50479
eV/atom
Energy/atom
-12.60584
eV/atom
Energy above Hull
0.2444
eV/atom
Uncorrected Energy
-12.6058
eV/atom
Volume/atom
7.97
ų
c/a Ratio
0.9653
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3295
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.020660
μB/ų
Elastic Properties
KVRH
357.173
GPa
GVRH
229.681
GPa
Young's Modulus E
567.417
GPa
Poisson Ratio ν
0.235
Pugh Ratio K/G
1.555
Vickers Hardness Est.
25.704
GPa
Ductility
Ductile
Anisotropy
0.439
Lame λ
204.052
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cr · 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
0.671
Family
Binary Alloy
Matrix Element
Cr · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4390
Homogeneous Poisson ν
0.2350
Debye Temperature
954.5
K
Sound Velocity
6,406.2
m/s
Homogeneity
0.2350
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183691
Reference Citation
The crystal structure and related material properties of CrN were obtained from the Materials Project database (MP-ID: mp-1183691, 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_CrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.67178608
_cell_length_b 2.67178525
_cell_length_c 2.57894308
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00003234
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN
_chemical_formula_sum 'Cr1 N1'
_cell_volume 15.94319943
_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
Cr Cr0 1 0.66666700 0.33333400 0.75000000 1.0
N N1 1 0.33333400 0.66666800 0.24999900 1.0
