CrN2
传统材料 TRAMP-ID: mp-1014478 · Space group: Ibam (#72)
Basic Information
Formula
CrN2
MP-ID
mp-1014478
Elements
2
Sites
6
Density
2.5154
g/cm³
Volume
105.64
ų
Cell a
5.5709
Å
Cell b
5.5709
Å
Cell c
5.5709
Å
α Angle
128.18
°
β Angle
126.73
°
γ Angle
77.51
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 20.44 | 4.3442 | 51.4 | (1,1,-1) |
| 20.91 | 4.2474 | 100.0 | (0,1,0) |
| 32.94 | 2.7190 | 8.2 | (1,1,0) |
| 35.96 | 2.4972 | 2.1 | (1,-1,1) |
| 36.09 | 2.4891 | 14.3 | (1,2,-1) |
| 36.92 | 2.4344 | 3.6 | (1,-1,-1) |
| 41.58 | 2.1721 | 2.0 | (2,2,-2) |
| 41.72 | 2.1650 | 7.6 | (2,0,0) |
| 41.97 | 2.1527 | 14.4 | (1,0,1) |
| 42.57 | 2.1237 | 8.1 | (0,2,0) |
| 51.86 | 1.7629 | 11.6 | (2,1,0) |
| 52.41 | 1.7459 | 1.0 | (1,2,0) |
| 52.50 | 1.7432 | 8.1 | (0,0,2) |
| 56.12 | 1.6389 | 7.2 | (3,1,-1) |
| 56.21 | 1.6366 | 2.6 | (2,3,-2) |
| 56.80 | 1.6207 | 5.6 | (1,3,-1) |
| 56.92 | 1.6178 | 8.9 | (1,1,1) |
| 57.79 | 1.5954 | 1.6 | (1,-2,-1) |
| 65.98 | 1.4158 | 2.9 | (0,3,0) |
| 68.56 | 1.3688 | 5.5 | (3,2,-1) |
| 69.09 | 1.3595 | 2.5 | (2,2,0) |
| 69.98 | 1.3444 | 6.5 | (0,1,2) |
| 75.96 | 1.2527 | 2.5 | (4,2,-2) |
| 76.26 | 1.2486 | 1.4 | (2,-2,2) |
Energy Properties
Formation Energy/atom
0.12761
eV/atom
Energy/atom
-10.98267
eV/atom
Energy above Hull
0.6271
eV/atom
Uncorrected Energy
-8.3686
eV/atom
Volume/atom
17.61
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0044
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.000040
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-1014478
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1014478, 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_CrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57085065
_cell_length_b 5.57085065
_cell_length_c 5.57085065
_cell_angle_alpha 128.17556633
_cell_angle_beta 126.73493324
_cell_angle_gamma 77.51481938
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr2 N4'
_cell_volume 105.63827553
_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
Cr Cr0 1 0.25000000 0.00000000 0.25000000 1.0
Cr Cr1 1 0.75000000 0.00000000 0.75000000 1.0
N N2 1 0.59939900 0.91958700 0.32018800 1.0
N N3 1 0.40060100 0.08041300 0.67981200 1.0
N N4 1 0.09939900 0.27921100 0.17981200 1.0
N N5 1 0.90060100 0.72078900 0.82018800 1.0
