CrN2
Traditional Materials TRAMP-ID: mp-1080200 · Space group: Pnnm (#58)
Basic Information
Formula
CrN2
MP-ID
mp-1080200
Elements
2
Sites
6
Density
5.0858
g/cm³
Volume
52.25
ų
Cell a
2.7842
Å
Cell b
3.9018
Å
Cell c
4.8095
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.48 | 3.0301 | 67.0 | (0,1,1) |
| 37.32 | 2.4096 | 23.4 | (1,0,1) |
| 37.40 | 2.4048 | 51.0 | (0,0,2) |
| 39.77 | 2.2664 | 100.0 | (1,1,0) |
| 44.18 | 2.0501 | 2.8 | (1,1,1) |
| 44.24 | 2.0472 | 4.0 | (0,1,2) |
| 46.55 | 1.9509 | 15.6 | (0,2,0) |
| 50.48 | 1.8078 | 1.5 | (0,2,1) |
| 55.73 | 1.6493 | 48.4 | (1,1,2) |
| 61.12 | 1.5162 | 30.1 | (1,2,1) |
| 61.17 | 1.5150 | 13.4 | (0,2,2) |
| 62.65 | 1.4829 | 13.6 | (0,1,3) |
| 67.25 | 1.3921 | 9.9 | (2,0,0) |
| 67.41 | 1.3893 | 10.9 | (1,0,3) |
| 70.80 | 1.3308 | 2.1 | (1,2,2) |
| 72.18 | 1.3088 | 1.4 | (1,1,3) |
| 75.10 | 1.2650 | 8.6 | (2,1,1) |
| 75.76 | 1.2555 | 11.1 | (0,3,1) |
| 79.57 | 1.2048 | 8.2 | (2,0,2) |
| 79.76 | 1.2024 | 1.7 | (0,0,4) |
| 81.72 | 1.1784 | 2.6 | (1,3,0) |
| 85.74 | 1.1332 | 4.5 | (2,2,0) |
| 85.88 | 1.1317 | 9.6 | (1,2,3) |
Energy Properties
Formation Energy/atom
-0.34110
eV/atom
Energy/atom
-11.45138
eV/atom
Energy above Hull
0.1584
eV/atom
Uncorrected Energy
-8.8373
eV/atom
Volume/atom
8.71
ų
c/a Ratio
1.7275
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.2005
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.080400
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
0.597
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1080200
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1080200, 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 2.78417000
_cell_length_b 3.90178600
_cell_length_c 4.80951200
_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 'Cr2 N4'
_cell_volume 52.24686163
_cell_formula_units_Z 2
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 0.50000000 0.50000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.50000000 0.63383000 0.08877500 1.0
N N3 1 0.50000000 0.36617000 0.91122500 1.0
N N4 1 0.00000000 0.13383000 0.41122500 1.0
N N5 1 0.00000000 0.86617000 0.58877500 1.0
