Basic Information
Formula
ZrN
MP-ID
mp-1009838
Elements
2
Sites
2
Density
6.9238
g/cm³
Volume
25.24
ų
Cell a
3.1509
Å
Cell b
3.1509
Å
Cell c
2.9353
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.45 | 2.9353 | 48.4 | (0,0,0,1) |
| 32.82 | 2.7288 | 48.0 | (1,-1,0,0) |
| 32.82 | 2.7288 | 96.0 | (1,0,-1,0) |
| 45.38 | 1.9986 | 50.0 | (1,-1,0,1) |
| 45.38 | 1.9986 | 100.0 | (1,0,-1,1) |
| 58.59 | 1.5755 | 24.7 | (2,-1,-1,0) |
| 58.59 | 1.5755 | 12.4 | (1,1,-2,0) |
| 63.37 | 1.4676 | 9.6 | (0,0,0,2) |
| 67.47 | 1.3881 | 20.4 | (2,-1,-1,1) |
| 67.47 | 1.3881 | 10.2 | (1,1,-2,1) |
| 68.81 | 1.3644 | 5.5 | (2,-2,0,0) |
| 68.81 | 1.3644 | 10.9 | (2,0,-2,0) |
| 73.23 | 1.2925 | 27.2 | (1,0,-1,2) |
| 77.08 | 1.2373 | 9.6 | (2,-2,0,1) |
| 77.08 | 1.2373 | 19.2 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-1.60335
eV/atom
Energy/atom
-17.54262
eV/atom
Energy above Hull
0.3722
eV/atom
Uncorrected Energy
-9.7496
eV/atom
Volume/atom
12.62
ų
c/a Ratio
0.9316
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.3451
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.013670
μB/ų
Elastic Properties
KVRH
217.333
GPa
GVRH
121.807
GPa
Young's Modulus E
307.899
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.784
Vickers Hardness Est.
13.864
GPa
Ductility
Brittle
Anisotropy
0.980
Lame λ
136.128
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9800
Homogeneous Poisson ν
0.2640
Debye Temperature
596.3
K
Sound Velocity
4,664.2
m/s
Homogeneity
0.2640
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009838
Reference Citation
The crystal structure and related material properties of ZrN were obtained from the Materials Project database (MP-ID: mp-1009838, 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_ZrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15091301
_cell_length_b 3.15091301
_cell_length_c 2.93526200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002115
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrN
_chemical_formula_sum 'Zr1 N1'
_cell_volume 25.23772695
_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
Zr Zr0 1 0.66666700 0.33333300 0.00000000 1.0
N N1 1 0.00000000 0.00000000 0.50000000 1.0
