CrN2
传统材料 TRAMP-ID: mp-1016081 · Space group: Imma (#74)
Basic Information
Formula
CrN2
MP-ID
mp-1016081
Elements
2
Sites
48
Density
1.7614
g/cm³
Volume
1,206.87
ų
Cell a
16.2326
Å
Cell b
16.2326
Å
Cell c
16.2326
Å
α Angle
159.82
°
β Angle
124.78
°
γ Angle
59.40
°
Space Group
Imma
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 |
|---|---|---|---|
| 6.27 | 14.1000 | 64.2 | (1,1,-1) |
| 6.66 | 13.2748 | 100.0 | (0,1,-1) |
| 11.10 | 7.9721 | 6.3 | (1,2,-2) |
| 11.76 | 7.5231 | 4.1 | (1,-1,1) |
| 12.56 | 7.0500 | 3.4 | (2,2,-2) |
| 17.24 | 5.1442 | 21.5 | (1,3,-3) |
| 17.82 | 4.9784 | 36.0 | (2,0,-1) |
| 17.96 | 4.9379 | 5.8 | (1,-2,2) |
| 18.23 | 4.8669 | 26.2 | (2,1,-2) |
| 18.88 | 4.7000 | 9.0 | (3,3,-3) |
| 20.07 | 4.4249 | 1.3 | (0,3,-3) |
| 20.92 | 4.2472 | 4.7 | (3,1,-2) |
| 21.75 | 4.0863 | 3.1 | (3,0,-1) |
| 22.30 | 3.9860 | 9.0 | (2,4,-4) |
| 22.85 | 3.8915 | 1.2 | (3,4,-4) |
| 23.65 | 3.7615 | 1.9 | (2,-2,2) |
| 23.74 | 3.7479 | 1.9 | (1,4,-4) |
| 24.49 | 3.6349 | 8.9 | (3,-1,0) |
| 24.49 | 3.6344 | 21.3 | (1,-3,3) |
| 25.19 | 3.5354 | 1.8 | (4,1,-2) |
| 25.27 | 3.5250 | 1.0 | (4,4,-4) |
| 25.28 | 3.5226 | 18.1 | (4,2,-3) |
| 27.12 | 3.2877 | 1.2 | (4,3,-4) |
| 28.42 | 3.1408 | 4.0 | (2,5,-5) |
Energy Properties
Formation Energy/atom
-0.12180
eV/atom
Energy/atom
-11.23208
eV/atom
Energy above Hull
0.3777
eV/atom
Uncorrected Energy
-8.6180
eV/atom
Volume/atom
25.14
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
0.0229
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.000020
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-1016081
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1016081, 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 16.23257038
_cell_length_b 16.23257038
_cell_length_c 16.23257038
_cell_angle_alpha 159.81626046
_cell_angle_beta 124.77945909
_cell_angle_gamma 59.40208295
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr16 N32'
_cell_volume 1206.87280406
_cell_formula_units_Z 16
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 0.07776000 0.21677500 0.86098500 1.0
Cr Cr1 1 0.14421000 0.78322500 0.36098500 1.0
Cr Cr2 1 0.92224000 0.78322500 0.13901500 1.0
Cr Cr3 1 0.85579000 0.21677500 0.63901500 1.0
Cr Cr4 1 0.72433400 0.47433400 0.25000000 1.0
Cr Cr5 1 0.27566600 0.52566600 0.75000000 1.0
Cr Cr6 1 0.09689900 0.55782800 0.53907100 1.0
Cr Cr7 1 0.48124300 0.44217200 0.03907100 1.0
Cr Cr8 1 0.90310100 0.44217200 0.46092900 1.0
Cr Cr9 1 0.51875700 0.55782800 0.96092900 1.0
Cr Cr10 1 0.79349100 0.04349100 0.75000000 1.0
Cr Cr11 1 0.20650900 0.95650900 0.25000000 1.0
Cr Cr12 1 0.05128700 0.10502400 0.94626200 1.0
Cr Cr13 1 0.34123800 0.89497600 0.44626200 1.0
Cr Cr14 1 0.94871300 0.89497600 0.05373800 1.0
Cr Cr15 1 0.65876200 0.10502400 0.55373800 1.0
N N16 1 0.95096400 0.20096400 0.75000000 1.0
N N17 1 0.04903600 0.79903600 0.25000000 1.0
N N18 1 0.92316600 0.07942700 0.84374000 1.0
N N19 1 0.26431300 0.92057300 0.34374000 1.0
N N20 1 0.07683400 0.92057300 0.15626000 1.0
N N21 1 0.73568700 0.07942700 0.65626000 1.0
N N22 1 0.75984400 0.75924100 0.49939600 1.0
N N23 1 0.24015600 0.24075900 0.50060400 1.0
N N24 1 0.24015600 0.73955200 0.99939600 1.0
N N25 1 0.75984400 0.26044800 0.00060400 1.0
N N26 1 0.13059200 0.50000000 0.13059200 1.0
N N27 1 0.13059200 0.00000000 0.63059200 1.0
N N28 1 0.86940800 0.50000000 0.86940800 1.0
N N29 1 0.86940800 0.00000000 0.36940800 1.0
N N30 1 0.08765700 0.16526300 0.92239400 1.0
N N31 1 0.25713100 0.83473700 0.42239400 1.0
N N32 1 0.91234300 0.83473700 0.07760600 1.0
N N33 1 0.74286900 0.16526300 0.57760600 1.0
N N34 1 0.00000000 0.50000000 0.50000000 1.0
N N35 1 0.50000000 0.50000000 0.00000000 1.0
N N36 1 0.78632500 0.44078600 0.34553900 1.0
N N37 1 0.40475300 0.55921400 0.84553900 1.0
N N38 1 0.21367500 0.55921400 0.65446100 1.0
N N39 1 0.59524700 0.44078600 0.15446100 1.0
N N40 1 0.08838900 0.83624300 0.75198600 1.0
N N41 1 0.41574300 0.16375700 0.75214600 1.0
N N42 1 0.41574300 0.66359700 0.25198600 1.0
N N43 1 0.08838900 0.33640300 0.25214600 1.0
N N44 1 0.91161100 0.16375700 0.24801400 1.0
N N45 1 0.58425700 0.83624300 0.24785400 1.0
N N46 1 0.58425700 0.33640300 0.74801400 1.0
N N47 1 0.91161100 0.66359700 0.74785400 1.0
