ZrN2
传统材料 TRAMP-ID: mp-1008600 · Space group: P-3m1 (#164)
Basic Information
Formula
ZrN2
MP-ID
mp-1008600
Elements
2
Sites
3
Density
4.5283
g/cm³
Volume
43.72
ų
Cell a
3.3988
Å
Cell b
3.3988
Å
Cell c
4.3707
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.32 | 4.3707 | 86.7 | (0,0,0,1) |
| 30.37 | 2.9434 | 40.2 | (1,0,-1,0) |
| 30.37 | 2.9434 | 20.1 | (1,-1,0,0) |
| 36.81 | 2.4414 | 100.0 | (1,0,-1,1) |
| 41.31 | 2.1853 | 6.5 | (0,0,0,2) |
| 52.13 | 1.7546 | 44.2 | (1,0,-1,2) |
| 53.96 | 1.6994 | 8.2 | (1,1,-2,0) |
| 53.96 | 1.6994 | 16.3 | (2,-1,-1,0) |
| 58.25 | 1.5839 | 9.0 | (1,1,-2,1) |
| 58.25 | 1.5839 | 18.0 | (2,-1,-1,1) |
| 63.18 | 1.4717 | 5.1 | (2,0,-2,0) |
| 63.18 | 1.4717 | 2.6 | (2,-2,0,0) |
| 63.90 | 1.4569 | 2.5 | (0,0,0,3) |
| 67.11 | 1.3948 | 10.7 | (2,0,-2,1) |
| 67.11 | 1.3948 | 5.4 | (2,-2,0,1) |
| 70.15 | 1.3415 | 3.0 | (1,1,-2,2) |
| 70.15 | 1.3415 | 6.0 | (2,-1,-1,2) |
| 72.37 | 1.3057 | 14.5 | (1,0,-1,3) |
| 78.33 | 1.2207 | 8.2 | (2,0,-2,2) |
| 78.33 | 1.2207 | 4.1 | (2,-2,0,2) |
| 87.73 | 1.1125 | 2.1 | (2,1,-3,0) |
| 87.73 | 1.1125 | 2.1 | (3,-1,-2,0) |
| 87.73 | 1.1125 | 2.1 | (3,-2,-1,0) |
| 88.37 | 1.1061 | 2.1 | (1,1,-2,3) |
Energy Properties
Formation Energy/atom
-0.24986
eV/atom
Energy/atom
-13.91896
eV/atom
Energy above Hull
1.1909
eV/atom
Uncorrected Energy
-8.2822
eV/atom
Volume/atom
14.57
ų
c/a Ratio
1.2860
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008600
Reference Citation
The crystal structure and related material properties of ZrN2 were obtained from the Materials Project database (MP-ID: mp-1008600, 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_ZrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39877123
_cell_length_b 3.39877123
_cell_length_c 4.37068900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998493
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrN2
_chemical_formula_sum 'Zr1 N2'
_cell_volume 43.72446138
_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 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.66666700 0.33333300 0.77686500 1.0
N N2 1 0.33333300 0.66666700 0.22313500 1.0
