CrN2
Traditional Materials TRAMP-ID: mp-1014342 · Space group: Ama2 (#40)
Basic Information
Formula
CrN2
MP-ID
mp-1014342
Elements
2
Sites
12
Density
2.1112
g/cm³
Volume
251.73
ų
Cell a
5.6535
Å
Cell b
5.6535
Å
Cell c
9.1237
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.32
°
Space Group
Ama2
Point Group
mm2
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 |
|---|---|---|---|
| 18.09 | 4.9039 | 48.6 | (1,-1,0,0) |
| 18.18 | 4.8803 | 100.0 | (1,0,-1,0) |
| 19.46 | 4.5619 | 82.6 | (0,0,0,2) |
| 20.56 | 4.3195 | 29.1 | (1,-1,0,1) |
| 20.64 | 4.3033 | 56.8 | (1,0,-1,1) |
| 26.69 | 3.3401 | 13.3 | (1,-1,0,2) |
| 26.75 | 3.3326 | 27.1 | (1,0,-1,2) |
| 31.65 | 2.8267 | 47.5 | (2,-1,-1,0) |
| 31.81 | 2.8131 | 22.9 | (1,1,-2,0) |
| 34.71 | 2.5846 | 16.8 | (1,-1,0,3) |
| 34.76 | 2.5811 | 33.9 | (1,0,-1,3) |
| 36.83 | 2.4401 | 1.1 | (2,0,-2,0) |
| 37.43 | 2.4028 | 13.1 | (2,-1,-1,2) |
| 37.56 | 2.3945 | 6.5 | (1,1,-2,2) |
| 38.00 | 2.3679 | 5.0 | (2,-2,0,1) |
| 38.18 | 2.3573 | 10.3 | (2,0,-2,1) |
| 39.51 | 2.2809 | 3.2 | (0,0,0,4) |
| 43.81 | 2.0664 | 1.3 | (1,0,-1,4) |
| 47.64 | 1.9088 | 6.3 | (2,-2,0,3) |
| 47.79 | 1.9032 | 13.3 | (2,0,-2,3) |
| 49.19 | 1.8522 | 5.1 | (3,-2,-1,0) |
| 49.30 | 1.8484 | 5.7 | (3,-1,-2,0) |
| 49.48 | 1.8420 | 5.3 | (2,1,-3,0) |
| 50.26 | 1.8152 | 4.2 | (3,-2,-1,1) |
Energy Properties
Formation Energy/atom
-0.15381
eV/atom
Energy/atom
-11.26409
eV/atom
Energy above Hull
0.3457
eV/atom
Uncorrected Energy
-8.6501
eV/atom
Volume/atom
20.98
ų
c/a Ratio
1.6138
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0038
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
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-1014342
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1014342, 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 5.65347885
_cell_length_b 5.65347885
_cell_length_c 9.12371700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.31873936
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr4 N8'
_cell_volume 251.72718635
_cell_formula_units_Z 4
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 0.33030200 0.66238000 0.56128200 1.0
Cr Cr1 1 0.66238000 0.33030200 0.43871800 1.0
Cr Cr2 1 0.33030200 0.66238000 0.93871800 1.0
Cr Cr3 1 0.66238000 0.33030200 0.06128200 1.0
N N4 1 0.67787500 0.34824400 0.25000000 1.0
N N5 1 0.34824400 0.67787500 0.75000000 1.0
N N6 1 0.47307300 0.47307300 0.50000000 1.0
N N7 1 0.47307300 0.47307300 0.00000000 1.0
N N8 1 0.50525600 0.98892900 0.49143900 1.0
N N9 1 0.98892900 0.50525600 0.50856100 1.0
N N10 1 0.50525600 0.98892900 0.00856100 1.0
N N11 1 0.98892900 0.50525600 0.99143900 1.0
