ZrN
传统材料 TRAMP-ID: mp-1014160 · Space group: P-3m1 (#164)
Basic Information
Formula
ZrN
MP-ID
mp-1014160
Elements
2
Sites
4
Density
7.1031
g/cm³
Volume
49.20
ų
Cell a
3.2090
Å
Cell b
3.2090
Å
Cell c
5.5169
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.21 | 2.7791 | 16.9 | (1,0,-1,0) |
| 32.46 | 2.7585 | 32.5 | (0,0,0,2) |
| 36.19 | 2.4820 | 100.0 | (1,0,-1,1) |
| 36.19 | 2.4820 | 50.0 | (1,-1,0,1) |
| 46.38 | 1.9578 | 38.8 | (1,0,-1,2) |
| 57.43 | 1.6045 | 10.5 | (1,1,-2,0) |
| 57.43 | 1.6045 | 21.0 | (2,-1,-1,0) |
| 60.36 | 1.5336 | 32.3 | (1,0,-1,3) |
| 67.39 | 1.3896 | 1.6 | (2,0,-2,0) |
| 67.54 | 1.3870 | 8.1 | (1,1,-2,2) |
| 67.54 | 1.3870 | 16.1 | (2,-1,-1,2) |
| 67.97 | 1.3792 | 6.0 | (0,0,0,4) |
| 69.80 | 1.3475 | 13.8 | (2,0,-2,1) |
| 69.80 | 1.3475 | 6.9 | (2,-2,0,1) |
| 76.81 | 1.2410 | 5.1 | (2,0,-2,2) |
| 76.81 | 1.2410 | 2.5 | (2,-2,0,2) |
| 77.22 | 1.2355 | 3.4 | (1,0,-1,4) |
| 88.11 | 1.1087 | 7.4 | (2,0,-2,3) |
| 88.11 | 1.1086 | 3.7 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
-1.92635
eV/atom
Energy/atom
-17.86563
eV/atom
Energy above Hull
0.0492
eV/atom
Uncorrected Energy
-10.0726
eV/atom
Volume/atom
12.30
ų
c/a Ratio
1.7192
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.801
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014160
Reference Citation
The crystal structure and related material properties of ZrN were obtained from the Materials Project database (MP-ID: mp-1014160, 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 3.20902150
_cell_length_b 3.20902150
_cell_length_c 5.51691900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998976
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrN
_chemical_formula_sum 'Zr2 N2'
_cell_volume 49.20084241
_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
Zr Zr0 1 0.66666700 0.33333300 0.74527000 1.0
Zr Zr1 1 0.33333300 0.66666700 0.25473000 1.0
N N2 1 0.00000000 0.00000000 0.00000000 1.0
N N3 1 0.00000000 0.00000000 0.50000000 1.0
