CrN2
传统材料 TRAMP-ID: mp-1014565 · Space group: Cmcm (#63)
Basic Information
Formula
CrN2
MP-ID
mp-1014565
Elements
2
Sites
72
Density
1.9533
g/cm³
Volume
1,632.41
ų
Cell a
13.7197
Å
Cell b
13.7197
Å
Cell c
9.1768
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
109.08
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 6.82 | 12.9657 | 100.0 | (1,0,0) |
| 7.91 | 11.1752 | 45.6 | (1,-1,0) |
| 11.12 | 7.9589 | 16.4 | (1,1,0) |
| 11.81 | 7.4905 | 4.5 | (1,0,1) |
| 12.48 | 7.0920 | 1.1 | (1,-1,1) |
| 13.12 | 6.7476 | 8.3 | (2,-1,0) |
| 13.66 | 6.4828 | 12.0 | (2,0,0) |
| 15.86 | 5.5876 | 2.2 | (2,-2,0) |
| 16.31 | 5.4362 | 1.4 | (2,-1,1) |
| 16.74 | 5.2949 | 2.2 | (2,0,1) |
| 17.18 | 5.1625 | 1.7 | (2,1,0) |
| 18.59 | 4.7725 | 15.0 | (2,-2,1) |
| 19.34 | 4.5884 | 76.8 | (0,0,2) |
| 19.73 | 4.4994 | 39.6 | (2,1,1) |
| 20.53 | 4.3255 | 6.4 | (1,0,2) |
| 20.55 | 4.3219 | 35.8 | (3,0,0) |
| 20.64 | 4.3036 | 45.3 | (3,-2,0) |
| 20.93 | 4.2445 | 3.9 | (1,-1,2) |
| 21.71 | 4.0930 | 22.6 | (3,-1,1) |
| 22.34 | 3.9795 | 16.7 | (2,2,0) |
| 22.37 | 3.9751 | 2.5 | (1,1,2) |
| 22.74 | 3.9100 | 1.3 | (3,0,1) |
| 23.45 | 3.7943 | 1.4 | (2,-1,2) |
| 23.73 | 3.7489 | 5.6 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.14660
eV/atom
Energy/atom
-11.25688
eV/atom
Energy above Hull
0.3529
eV/atom
Uncorrected Energy
-8.6428
eV/atom
Volume/atom
22.67
ų
c/a Ratio
0.6689
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
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014565
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1014565, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.71966064
_cell_length_b 13.71966064
_cell_length_c 9.17678600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 109.08348479
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr24 N48'
_cell_volume 1632.40907378
_cell_formula_units_Z 24
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 0.77351600 0.22648400 0.43684000 1.0
Cr Cr1 1 0.22648400 0.77351600 0.56316000 1.0
Cr Cr2 1 0.77351600 0.22648400 0.06316000 1.0
Cr Cr3 1 0.22648400 0.77351600 0.93684000 1.0
Cr Cr4 1 0.62293000 0.37707000 0.43626500 1.0
Cr Cr5 1 0.37707000 0.62293000 0.56373500 1.0
Cr Cr6 1 0.62293000 0.37707000 0.06373500 1.0
Cr Cr7 1 0.37707000 0.62293000 0.93626500 1.0
Cr Cr8 1 0.38212300 0.23972100 0.56212600 1.0
Cr Cr9 1 0.23972100 0.38212300 0.43787400 1.0
Cr Cr10 1 0.38212300 0.23972100 0.93787400 1.0
Cr Cr11 1 0.23972100 0.38212300 0.06212600 1.0
Cr Cr12 1 0.61787700 0.76027900 0.43787400 1.0
Cr Cr13 1 0.76027900 0.61787700 0.56212600 1.0
Cr Cr14 1 0.61787700 0.76027900 0.06212600 1.0
Cr Cr15 1 0.76027900 0.61787700 0.93787400 1.0
Cr Cr16 1 0.61720700 0.99526800 0.56218800 1.0
Cr Cr17 1 0.99526800 0.61720700 0.43781200 1.0
Cr Cr18 1 0.61720700 0.99526800 0.93781200 1.0
Cr Cr19 1 0.99526800 0.61720700 0.06218800 1.0
Cr Cr20 1 0.38279300 0.00473200 0.43781200 1.0
Cr Cr21 1 0.00473200 0.38279300 0.56218800 1.0
Cr Cr22 1 0.38279300 0.00473200 0.06218800 1.0
Cr Cr23 1 0.00473200 0.38279300 0.93781200 1.0
N N24 1 0.78095100 0.21904900 0.25000000 1.0
N N25 1 0.21904900 0.78095100 0.75000000 1.0
N N26 1 0.61403400 0.38596600 0.25000000 1.0
N N27 1 0.38596600 0.61403400 0.75000000 1.0
N N28 1 0.38116200 0.23857400 0.75000000 1.0
N N29 1 0.23857400 0.38116200 0.25000000 1.0
N N30 1 0.61883800 0.76142600 0.25000000 1.0
N N31 1 0.76142600 0.61883800 0.75000000 1.0
N N32 1 0.61313200 0.99335300 0.75000000 1.0
N N33 1 0.99335300 0.61313200 0.25000000 1.0
N N34 1 0.38686800 0.00664700 0.25000000 1.0
N N35 1 0.00664700 0.38686800 0.75000000 1.0
N N36 1 0.69820100 0.30179900 0.47622900 1.0
N N37 1 0.30179900 0.69820100 0.52377100 1.0
N N38 1 0.69820100 0.30179900 0.02377100 1.0
N N39 1 0.30179900 0.69820100 0.97622900 1.0
N N40 1 0.50037600 0.32038400 0.50487600 1.0
N N41 1 0.32038400 0.50037600 0.49512400 1.0
N N42 1 0.50037600 0.32038400 0.99512400 1.0
N N43 1 0.32038400 0.50037600 0.00487600 1.0
N N44 1 0.49962400 0.67961600 0.49512400 1.0
N N45 1 0.67961600 0.49962400 0.50487600 1.0
N N46 1 0.49962400 0.67961600 0.00487600 1.0
N N47 1 0.67961600 0.49962400 0.99512400 1.0
N N48 1 0.28795600 0.28795600 0.50000000 1.0
N N49 1 0.28795600 0.28795600 0.00000000 1.0
N N50 1 0.71204400 0.71204400 0.50000000 1.0
N N51 1 0.71204400 0.71204400 0.00000000 1.0
N N52 1 0.36318300 0.11629700 0.49822800 1.0
N N53 1 0.11629700 0.36318300 0.50177200 1.0
N N54 1 0.36318300 0.11629700 0.00177200 1.0
N N55 1 0.11629700 0.36318300 0.99822800 1.0
N N56 1 0.63681700 0.88370300 0.50177200 1.0
N N57 1 0.88370300 0.63681700 0.49822800 1.0
N N58 1 0.63681700 0.88370300 0.99822800 1.0
N N59 1 0.88370300 0.63681700 0.00177200 1.0
N N60 1 0.50000000 0.00000000 0.50000000 1.0
N N61 1 0.00000000 0.50000000 0.50000000 1.0
N N62 1 0.50000000 0.00000000 0.00000000 1.0
N N63 1 0.00000000 0.50000000 0.00000000 1.0
N N64 1 0.71521300 0.10368900 0.50539300 1.0
N N65 1 0.10368900 0.71521300 0.49460700 1.0
N N66 1 0.71521300 0.10368900 0.99460700 1.0
N N67 1 0.10368900 0.71521300 0.00539300 1.0
N N68 1 0.28478700 0.89631100 0.49460700 1.0
N N69 1 0.89631100 0.28478700 0.50539300 1.0
N N70 1 0.28478700 0.89631100 0.00539300 1.0
N N71 1 0.89631100 0.28478700 0.99460700 1.0
