CrN2
Traditional Materials TRAMP-ID: mp-1096931 · Space group: Imma (#74)
Basic Information
Formula
CrN2
MP-ID
mp-1096931
Elements
2
Sites
72
Density
2.0138
g/cm³
Volume
1,583.36
ų
Cell a
14.3430
Å
Cell b
14.3430
Å
Cell c
14.3430
Å
α Angle
143.10
°
β Angle
113.70
°
γ Angle
78.37
°
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 |
|---|---|---|---|
| 6.90 | 12.8174 | 100.0 | (0,1,-1) |
| 7.95 | 11.1177 | 50.2 | (1,1,-1) |
| 10.52 | 8.4057 | 2.2 | (1,0,-1) |
| 11.28 | 7.8428 | 14.5 | (1,-1,1) |
| 13.21 | 6.7013 | 5.4 | (1,2,-2) |
| 13.82 | 6.4087 | 18.1 | (0,2,-2) |
| 15.43 | 5.7417 | 2.1 | (2,1,-2) |
| 15.45 | 5.7344 | 4.4 | (2,-1,0) |
| 15.94 | 5.5589 | 1.2 | (2,2,-2) |
| 19.16 | 4.6328 | 39.3 | (3,0,-1) |
| 19.55 | 4.5398 | 74.8 | (1,-1,-1) |
| 20.76 | 4.2793 | 6.7 | (2,-1,-1) |
| 20.76 | 4.2785 | 39.0 | (2,3,-3) |
| 20.79 | 4.2725 | 45.4 | (0,3,-3) |
| 21.14 | 4.2029 | 3.1 | (2,0,-2) |
| 21.17 | 4.1959 | 28.8 | (1,-3,2) |
| 22.26 | 3.9938 | 11.1 | (3,2,-3) |
| 22.63 | 3.9290 | 3.0 | (2,-2,0) |
| 22.68 | 3.9214 | 14.1 | (2,-2,2) |
| 24.01 | 3.7059 | 7.1 | (3,3,-3) |
| 24.02 | 3.7045 | 2.8 | (3,-1,-1) |
| 26.31 | 3.3875 | 10.7 | (1,4,-4) |
| 26.59 | 3.3519 | 1.9 | (3,3,-4) |
| 27.55 | 3.2382 | 2.0 | (1,-4,3) |
Energy Properties
Formation Energy/atom
-0.12861
eV/atom
Energy/atom
-11.23890
eV/atom
Energy above Hull
0.3708
eV/atom
Uncorrected Energy
-8.6249
eV/atom
Volume/atom
21.99
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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-1096931
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096931, 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 14.34302925
_cell_length_b 14.34302925
_cell_length_c 14.34302925
_cell_angle_alpha 143.09563217
_cell_angle_beta 113.70398731
_cell_angle_gamma 78.36651448
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr24 N48'
_cell_volume 1583.36066684
_cell_formula_units_Z 24
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 0.25976200 0.32683600 0.56707400 1.0
Cr Cr1 1 0.74023800 0.30731200 0.06707400 1.0
Cr Cr2 1 0.74023800 0.67316400 0.43292600 1.0
Cr Cr3 1 0.25976200 0.69268800 0.93292600 1.0
Cr Cr4 1 0.11869100 0.05571600 0.43702500 1.0
Cr Cr5 1 0.88130900 0.31833400 0.93702500 1.0
Cr Cr6 1 0.88130900 0.94428400 0.56297500 1.0
Cr Cr7 1 0.11869100 0.68166600 0.06297500 1.0
Cr Cr8 1 0.26843500 0.13314000 0.75673100 1.0
Cr Cr9 1 0.73156500 0.48829700 0.86470500 1.0
Cr Cr10 1 0.12359100 0.48829700 0.25673100 1.0
Cr Cr11 1 0.87640900 0.13314000 0.36470500 1.0
Cr Cr12 1 0.73156500 0.86686000 0.24326900 1.0
Cr Cr13 1 0.26843500 0.51170300 0.13529500 1.0
Cr Cr14 1 0.87640900 0.51170300 0.74326900 1.0
Cr Cr15 1 0.12359100 0.86686000 0.63529500 1.0
Cr Cr16 1 0.49359900 0.24599300 0.61969000 1.0
Cr Cr17 1 0.50640100 0.12609100 0.75239300 1.0
Cr Cr18 1 0.87369800 0.12609100 0.11969000 1.0
Cr Cr19 1 0.12630200 0.24599300 0.25239300 1.0
Cr Cr20 1 0.50640100 0.75400700 0.38031000 1.0
Cr Cr21 1 0.49359900 0.87390900 0.24760700 1.0
Cr Cr22 1 0.12630200 0.87390900 0.88031000 1.0
Cr Cr23 1 0.87369800 0.75400700 0.74760700 1.0
N N24 1 0.23994200 0.48994200 0.75000000 1.0
N N25 1 0.76005800 0.51005800 0.25000000 1.0
N N26 1 0.10398900 0.85398900 0.25000000 1.0
N N27 1 0.89601100 0.14601100 0.75000000 1.0
N N28 1 0.28548900 0.32670500 0.95878300 1.0
N N29 1 0.71451100 0.67329500 0.04121700 1.0
N N30 1 0.13207800 0.67329500 0.45878300 1.0
N N31 1 0.86792200 0.32670500 0.54121700 1.0
N N32 1 0.46985400 0.05804200 0.41181200 1.0
N N33 1 0.53014600 0.94195800 0.58818800 1.0
N N34 1 0.85377000 0.94195800 0.91181200 1.0
N N35 1 0.14623000 0.05804200 0.08818800 1.0
N N36 1 0.19511900 0.15434100 0.45922200 1.0
N N37 1 0.80488100 0.26410400 0.95922200 1.0
N N38 1 0.80488100 0.84565900 0.54077800 1.0
N N39 1 0.19511900 0.73589600 0.04077800 1.0
N N40 1 0.18153400 0.10479900 0.60786200 1.0
N N41 1 0.81846600 0.42632800 0.92326500 1.0
N N42 1 0.00306300 0.42632800 0.10786200 1.0
N N43 1 0.99693700 0.10479900 0.42326500 1.0
N N44 1 0.81846600 0.89520100 0.39213800 1.0
N N45 1 0.18153400 0.57367200 0.07673500 1.0
N N46 1 0.99693700 0.57367200 0.89213800 1.0
N N47 1 0.00306300 0.89520100 0.57673500 1.0
N N48 1 0.21549100 0.00000000 0.71549100 1.0
N N49 1 0.78450900 0.50000000 0.78450900 1.0
N N50 1 0.21549100 0.50000000 0.21549100 1.0
N N51 1 0.78450900 0.00000000 0.28450900 1.0
N N52 1 0.38896500 0.10464600 0.74560900 1.0
N N53 1 0.61103500 0.35664500 0.71568100 1.0
N N54 1 0.14096300 0.35664500 0.24560900 1.0
N N55 1 0.85903700 0.10464600 0.21568100 1.0
N N56 1 0.61103500 0.89535400 0.25439100 1.0
N N57 1 0.38896500 0.64335500 0.28431900 1.0
N N58 1 0.85903700 0.64335500 0.75439100 1.0
N N59 1 0.14096300 0.89535400 0.78431900 1.0
N N60 1 0.50000000 0.22346200 0.72346200 1.0
N N61 1 0.00000000 0.22346200 0.22346200 1.0
N N62 1 0.50000000 0.77653800 0.27653800 1.0
N N63 1 0.00000000 0.77653800 0.77653800 1.0
N N64 1 0.39211700 0.33721800 0.62595900 1.0
N N65 1 0.60788300 0.23384200 0.94510100 1.0
N N66 1 0.78874100 0.23384200 0.12595900 1.0
N N67 1 0.21125900 0.33721800 0.44510100 1.0
N N68 1 0.60788300 0.66278200 0.37404100 1.0
N N69 1 0.39211700 0.76615800 0.05489900 1.0
N N70 1 0.21125900 0.76615800 0.87404100 1.0
N N71 1 0.78874100 0.66278200 0.55489900 1.0
