CrN2
Traditional Materials TRAMP-ID: mp-1096917 · Space group: Pbcn (#60)
Basic Information
Formula
CrN2
MP-ID
mp-1096917
Elements
2
Sites
36
Density
2.8035
g/cm³
Volume
568.68
ų
Cell a
5.3625
Å
Cell b
9.2990
Å
Cell c
11.4042
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbcn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.28 | 7.2069 | 10.4 | (0,1,1) |
| 19.09 | 4.6495 | 7.3 | (0,2,0) |
| 20.65 | 4.3022 | 49.6 | (1,1,1) |
| 22.76 | 3.9064 | 31.7 | (1,0,2) |
| 24.71 | 3.6034 | 63.2 | (0,2,2) |
| 24.72 | 3.6015 | 100.0 | (1,1,2) |
| 25.31 | 3.5187 | 7.2 | (0,1,3) |
| 26.55 | 3.3573 | 6.8 | (1,2,1) |
| 29.87 | 2.9912 | 27.4 | (0,3,1) |
| 30.38 | 2.9419 | 17.3 | (1,1,3) |
| 33.42 | 2.6813 | 3.3 | (2,0,0) |
| 34.33 | 2.6123 | 15.7 | (1,3,1) |
| 34.82 | 2.5763 | 5.3 | (2,1,0) |
| 35.73 | 2.5130 | 2.2 | (2,1,1) |
| 36.99 | 2.4305 | 7.4 | (0,2,4) |
| 37.00 | 2.4299 | 9.7 | (1,1,4) |
| 37.02 | 2.4281 | 1.6 | (1,3,2) |
| 37.05 | 2.4264 | 6.0 | (2,0,2) |
| 38.34 | 2.3478 | 1.2 | (2,1,2) |
| 38.73 | 2.3248 | 1.3 | (0,4,0) |
| 38.77 | 2.3227 | 15.0 | (2,2,0) |
| 40.73 | 2.2152 | 1.3 | (0,1,5) |
| 40.76 | 2.2137 | 13.1 | (1,2,4) |
| 42.38 | 2.1327 | 3.4 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.08896
eV/atom
Energy/atom
-11.19924
eV/atom
Energy above Hull
0.4105
eV/atom
Uncorrected Energy
-8.5852
eV/atom
Volume/atom
15.80
ų
c/a Ratio
2.1267
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1096917
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096917, 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 5.36250400
_cell_length_b 9.29904300
_cell_length_c 11.40417200
_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 568.68221183
_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 0.75000000 0.50000000 0.71462000 1.0
Cr Cr1 1 0.75000000 0.00000000 0.21462000 1.0
Cr Cr2 1 0.25000000 0.50000000 0.28538000 1.0
Cr Cr3 1 0.25000000 0.00000000 0.78538000 1.0
Cr Cr4 1 0.93881600 0.70482400 0.08373100 1.0
Cr Cr5 1 0.56118400 0.29517600 0.08373100 1.0
Cr Cr6 1 0.56118400 0.20482400 0.58373100 1.0
Cr Cr7 1 0.93881600 0.79517600 0.58373100 1.0
Cr Cr8 1 0.06118400 0.20482400 0.41626900 1.0
Cr Cr9 1 0.43881600 0.79517600 0.41626900 1.0
Cr Cr10 1 0.43881600 0.70482400 0.91626900 1.0
Cr Cr11 1 0.06118400 0.29517600 0.91626900 1.0
N N12 1 0.85776200 0.32756900 0.03081800 1.0
N N13 1 0.64223800 0.67243100 0.03081800 1.0
N N14 1 0.64223800 0.82756900 0.53081800 1.0
N N15 1 0.85776200 0.17243100 0.53081800 1.0
N N16 1 0.14223800 0.82756900 0.46918200 1.0
N N17 1 0.35776200 0.17243100 0.46918200 1.0
N N18 1 0.35776200 0.32756900 0.96918200 1.0
N N19 1 0.14223800 0.67243100 0.96918200 1.0
N N20 1 0.95249500 0.09586500 0.30079600 1.0
N N21 1 0.54750500 0.90413500 0.30079600 1.0
N N22 1 0.54750500 0.59586500 0.80079600 1.0
N N23 1 0.95249500 0.40413500 0.80079600 1.0
N N24 1 0.07309200 0.38074300 0.37127500 1.0
N N25 1 0.42690800 0.61925700 0.37127500 1.0
N N26 1 0.42690800 0.88074300 0.87127500 1.0
N N27 1 0.07309200 0.11925700 0.87127500 1.0
N N28 1 0.92690800 0.88074300 0.12872500 1.0
N N29 1 0.57309200 0.11925700 0.12872500 1.0
N N30 1 0.57309200 0.38074300 0.62872500 1.0
N N31 1 0.92690800 0.61925700 0.62872500 1.0
N N32 1 0.04750500 0.59586500 0.19920400 1.0
N N33 1 0.45249500 0.40413500 0.19920400 1.0
N N34 1 0.45249500 0.09586500 0.69920400 1.0
N N35 1 0.04750500 0.90413500 0.69920400 1.0
