CrN2
传统材料 TRAMP-ID: mp-1015908 · Space group: P3_221 (#154)
Basic Information
Formula
CrN2
MP-ID
mp-1015908
Elements
2
Sites
9
Density
5.6798
g/cm³
Volume
70.17
ų
Cell a
4.1553
Å
Cell b
4.1553
Å
Cell c
4.6930
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3_221
Point Group
32
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 |
|---|---|---|---|
| 24.74 | 3.5986 | 3.0 | (1,0,-1,0) |
| 31.32 | 2.8557 | 100.0 | (1,0,-1,1) |
| 43.56 | 2.0776 | 96.7 | (2,-1,-1,0) |
| 46.18 | 1.9656 | 94.2 | (1,0,-1,2) |
| 47.88 | 1.8998 | 22.2 | (2,-1,-1,1) |
| 47.88 | 1.8998 | 11.1 | (1,1,-2,1) |
| 54.63 | 1.6800 | 10.7 | (2,-2,0,1) |
| 54.63 | 1.6800 | 21.3 | (2,0,-2,1) |
| 59.05 | 1.5643 | 9.7 | (0,0,0,3) |
| 59.42 | 1.5555 | 10.0 | (2,-1,-1,2) |
| 65.01 | 1.4346 | 1.7 | (1,0,-1,3) |
| 65.36 | 1.4278 | 7.0 | (2,-2,0,2) |
| 65.36 | 1.4278 | 13.9 | (2,0,-2,2) |
| 69.05 | 1.3601 | 1.5 | (3,-2,-1,0) |
| 69.05 | 1.3601 | 1.5 | (3,-1,-2,0) |
| 69.05 | 1.3601 | 1.5 | (2,1,-3,0) |
| 72.33 | 1.3064 | 10.7 | (3,-2,-1,1) |
| 72.33 | 1.3064 | 21.4 | (3,-1,-2,1) |
| 76.18 | 1.2497 | 15.0 | (2,-1,-1,3) |
| 76.18 | 1.2497 | 7.5 | (1,1,-2,3) |
| 79.99 | 1.1995 | 1.7 | (3,-3,0,0) |
| 79.99 | 1.1995 | 3.4 | (3,0,-3,0) |
| 81.54 | 1.1805 | 1.8 | (2,-2,0,3) |
| 81.54 | 1.1805 | 3.6 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.05177
eV/atom
Energy/atom
-11.16205
eV/atom
Energy above Hull
0.4477
eV/atom
Uncorrected Energy
-8.5480
eV/atom
Volume/atom
7.80
ų
c/a Ratio
1.1294
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.7682
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.053700
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-1015908
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1015908, 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 4.15527860
_cell_length_b 4.15527860
_cell_length_c 4.69299900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000954
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr3 N6'
_cell_volume 70.17482628
_cell_formula_units_Z 3
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 0.62184200 0.62184200 0.00000000 1.0
Cr Cr1 1 0.37815800 0.00000000 0.66666700 1.0
Cr Cr2 1 0.00000000 0.37815800 0.33333300 1.0
N N3 1 0.65318100 0.80895100 0.42052900 1.0
N N4 1 0.19104900 0.84423100 0.08719500 1.0
N N5 1 0.15576900 0.34681900 0.75386200 1.0
N N6 1 0.80895100 0.65318100 0.57947100 1.0
N N7 1 0.84423100 0.19104900 0.91280500 1.0
N N8 1 0.34681900 0.15576900 0.24613800 1.0
