CrN2
Traditional Materials TRAMP-ID: mp-1097757 · Space group: P4_12_12 (#92)
Basic Information
Formula
CrN2
MP-ID
mp-1097757
Elements
2
Sites
36
Density
1.6372
g/cm³
Volume
973.83
ų
Cell a
9.9040
Å
Cell b
9.9040
Å
Cell c
9.9280
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_12_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 12.62 | 7.0117 | 100.0 | (1,0,1) |
| 12.64 | 7.0032 | 35.8 | (1,1,0) |
| 15.48 | 5.7227 | 1.3 | (1,1,1) |
| 20.04 | 4.4314 | 4.6 | (2,0,1) |
| 20.05 | 4.4292 | 6.4 | (2,1,0) |
| 21.95 | 4.0498 | 6.2 | (1,1,2) |
| 21.97 | 4.0449 | 11.1 | (2,1,1) |
| 25.41 | 3.5058 | 9.8 | (2,0,2) |
| 26.98 | 3.3049 | 1.1 | (2,1,2) |
| 29.92 | 2.9868 | 8.2 | (3,1,1) |
| 32.54 | 2.7515 | 2.9 | (2,0,3) |
| 32.57 | 2.7489 | 6.2 | (3,0,2) |
| 33.81 | 2.6511 | 8.4 | (2,1,3) |
| 33.84 | 2.6488 | 6.1 | (3,1,2) |
| 33.86 | 2.6474 | 9.2 | (3,2,1) |
| 37.44 | 2.4021 | 1.4 | (4,1,0) |
| 38.48 | 2.3394 | 1.6 | (1,1,4) |
| 38.56 | 2.3347 | 1.6 | (4,1,1) |
| 38.57 | 2.3344 | 2.0 | (3,3,0) |
| 39.62 | 2.2747 | 1.6 | (3,1,3) |
| 40.66 | 2.2189 | 1.3 | (2,0,4) |
| 40.72 | 2.2157 | 3.2 | (4,0,2) |
| 41.78 | 2.1622 | 1.9 | (4,1,2) |
| 44.81 | 2.0225 | 1.7 | (4,2,2) |
Energy Properties
Formation Energy/atom
0.07247
eV/atom
Energy/atom
-11.03781
eV/atom
Energy above Hull
0.5719
eV/atom
Uncorrected Energy
-8.4238
eV/atom
Volume/atom
27.05
ų
c/a Ratio
1.0024
Electronic Properties
Metallic
Metal
Band Gap
0.001
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1097757
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1097757, 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 9.90401100
_cell_length_b 9.90401100
_cell_length_c 9.92800200
_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 973.83209582
_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 0.81046500 0.18953500 0.75000000 1.0
Cr Cr1 1 0.18953500 0.81046500 0.25000000 1.0
Cr Cr2 1 0.68953500 0.68953500 0.50000000 1.0
Cr Cr3 1 0.31046500 0.31046500 0.00000000 1.0
Cr Cr4 1 0.86614100 0.49322700 0.64990000 1.0
Cr Cr5 1 0.13385900 0.50677300 0.14990000 1.0
Cr Cr6 1 0.99322700 0.63385900 0.39990000 1.0
Cr Cr7 1 0.00677300 0.36614100 0.89990000 1.0
Cr Cr8 1 0.50677300 0.13385900 0.85010000 1.0
Cr Cr9 1 0.49322700 0.86614100 0.35010000 1.0
Cr Cr10 1 0.63385900 0.99322700 0.60010000 1.0
Cr Cr11 1 0.36614100 0.00677300 0.10010000 1.0
N N12 1 0.00659000 0.56069200 0.55021200 1.0
N N13 1 0.99341000 0.43930800 0.05021200 1.0
N N14 1 0.06069200 0.49341000 0.30021200 1.0
N N15 1 0.93930800 0.50659000 0.80021200 1.0
N N16 1 0.43930800 0.99341000 0.94978800 1.0
N N17 1 0.56069200 0.00659000 0.44978800 1.0
N N18 1 0.49341000 0.06069200 0.69978800 1.0
N N19 1 0.50659000 0.93930800 0.19978800 1.0
N N20 1 0.70189200 0.56497000 0.61799500 1.0
N N21 1 0.29810800 0.43503000 0.11799500 1.0
N N22 1 0.06497000 0.79810800 0.36799500 1.0
N N23 1 0.93503000 0.20189200 0.86799500 1.0
N N24 1 0.43503000 0.29810800 0.88200500 1.0
N N25 1 0.56497000 0.70189200 0.38200500 1.0
N N26 1 0.79810800 0.06497000 0.63200500 1.0
N N27 1 0.20189200 0.93503000 0.13200500 1.0
N N28 1 0.82143700 0.32825200 0.63546100 1.0
N N29 1 0.17856300 0.67174800 0.13546100 1.0
N N30 1 0.82825200 0.67856300 0.38546100 1.0
N N31 1 0.17174800 0.32143700 0.88546100 1.0
N N32 1 0.67174800 0.17856300 0.86453900 1.0
N N33 1 0.32825200 0.82143700 0.36453900 1.0
N N34 1 0.67856300 0.82825200 0.61453900 1.0
N N35 1 0.32143700 0.17174800 0.11453900 1.0
