CrN2
传统材料 TRAMP-ID: mp-1014339 · Space group: P4_32_12 (#96)
Basic Information
Formula
CrN2
MP-ID
mp-1014339
Elements
2
Sites
36
Density
2.5858
g/cm³
Volume
616.58
ų
Cell a
8.1370
Å
Cell b
8.1370
Å
Cell c
9.3124
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_32_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 14.46 | 6.1274 | 3.4 | (1,0,1) |
| 18.12 | 4.8948 | 12.9 | (1,1,1) |
| 21.99 | 4.0413 | 41.4 | (1,0,2) |
| 23.87 | 3.7282 | 100.0 | (2,0,1) |
| 24.60 | 3.6195 | 21.6 | (1,1,2) |
| 26.29 | 3.3894 | 17.2 | (2,1,1) |
| 32.78 | 2.7319 | 2.5 | (1,1,3) |
| 34.44 | 2.6041 | 4.3 | (3,0,1) |
| 34.87 | 2.5731 | 2.3 | (3,1,0) |
| 36.22 | 2.4802 | 5.6 | (3,1,1) |
| 36.41 | 2.4679 | 5.9 | (2,0,3) |
| 36.72 | 2.4474 | 16.1 | (2,2,2) |
| 38.11 | 2.3616 | 5.0 | (2,1,3) |
| 38.68 | 2.3281 | 6.3 | (0,0,4) |
| 39.95 | 2.2568 | 4.3 | (3,2,0) |
| 44.35 | 2.0425 | 8.8 | (3,0,3) |
| 44.54 | 2.0343 | 9.1 | (4,0,0) |
| 44.62 | 2.0308 | 2.1 | (3,2,2) |
| 45.80 | 1.9810 | 8.0 | (3,1,3) |
| 50.21 | 1.8170 | 1.6 | (4,1,2) |
| 51.15 | 1.7857 | 3.6 | (4,2,1) |
| 51.54 | 1.7734 | 2.2 | (3,3,2) |
| 53.05 | 1.7264 | 2.6 | (3,1,4) |
| 54.16 | 1.6935 | 6.2 | (2,0,5) |
Energy Properties
Formation Energy/atom
-0.13397
eV/atom
Energy/atom
-11.24425
eV/atom
Energy above Hull
0.3655
eV/atom
Uncorrected Energy
-8.6302
eV/atom
Volume/atom
17.13
ų
c/a Ratio
1.1445
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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-1014339
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1014339, 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 8.13698400
_cell_length_b 8.13698400
_cell_length_c 9.31234600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr12 N24'
_cell_volume 616.57516507
_cell_formula_units_Z 12
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 0.82330800 0.37960900 0.99727300 1.0
Cr Cr1 1 0.17669200 0.62039100 0.49727300 1.0
Cr Cr2 1 0.87960900 0.67669200 0.24727300 1.0
Cr Cr3 1 0.12039100 0.32330800 0.74727300 1.0
Cr Cr4 1 0.62039100 0.17669200 0.50272700 1.0
Cr Cr5 1 0.37960900 0.82330800 0.00272700 1.0
Cr Cr6 1 0.67669200 0.87960900 0.75272700 1.0
Cr Cr7 1 0.32330800 0.12039100 0.25272700 1.0
Cr Cr8 1 0.91091000 0.08909000 0.25000000 1.0
Cr Cr9 1 0.08909000 0.91091000 0.75000000 1.0
Cr Cr10 1 0.58909000 0.58909000 0.50000000 1.0
Cr Cr11 1 0.41091000 0.41091000 0.00000000 1.0
N N12 1 0.94796900 0.36946700 0.84357300 1.0
N N13 1 0.05203100 0.63053300 0.34357300 1.0
N N14 1 0.86946700 0.55203100 0.09357300 1.0
N N15 1 0.13053300 0.44796900 0.59357300 1.0
N N16 1 0.63053300 0.05203100 0.65642700 1.0
N N17 1 0.36946700 0.94796900 0.15642700 1.0
N N18 1 0.55203100 0.86946700 0.90642700 1.0
N N19 1 0.44796900 0.13053300 0.40642700 1.0
N N20 1 0.61503500 0.38499600 0.95654100 1.0
N N21 1 0.38496500 0.61500400 0.45654100 1.0
N N22 1 0.88499600 0.88496500 0.20654100 1.0
N N23 1 0.11500400 0.11503500 0.70654100 1.0
N N24 1 0.61500400 0.38496500 0.54345900 1.0
N N25 1 0.38499600 0.61503500 0.04345900 1.0
N N26 1 0.88496500 0.88499600 0.79345900 1.0
N N27 1 0.11503500 0.11500400 0.29345900 1.0
N N28 1 0.86121300 0.21171400 0.10424100 1.0
N N29 1 0.13878700 0.78828600 0.60424100 1.0
N N30 1 0.71171400 0.63878700 0.35424100 1.0
N N31 1 0.28828600 0.36121300 0.85424100 1.0
N N32 1 0.78828600 0.13878700 0.39575900 1.0
N N33 1 0.21171400 0.86121300 0.89575900 1.0
N N34 1 0.63878700 0.71171400 0.64575900 1.0
N N35 1 0.36121300 0.28828600 0.14575900 1.0
