CrN2
Traditional Materials TRAMP-ID: mp-1096968 · Space group: Cmcm (#63)
Basic Information
Formula
CrN2
MP-ID
mp-1096968
Elements
2
Sites
96
Density
1.7433
g/cm³
Volume
2,438.83
ų
Cell a
16.4828
Å
Cell b
16.4828
Å
Cell c
9.1581
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
101.42
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.47 | 16.1564 | 100.0 | (1,0,0) |
| 6.93 | 12.7571 | 46.8 | (1,-1,0) |
| 8.47 | 10.4374 | 3.4 | (1,1,0) |
| 13.19 | 6.7131 | 3.5 | (2,1,0) |
| 16.29 | 5.4427 | 1.4 | (3,-1,0) |
| 16.37 | 5.4143 | 2.8 | (2,1,1) |
| 16.46 | 5.3855 | 4.6 | (3,0,0) |
| 16.94 | 5.2341 | 1.5 | (2,-2,1) |
| 17.89 | 4.9569 | 6.6 | (3,-2,0) |
| 18.37 | 4.8302 | 2.4 | (3,1,0) |
| 18.97 | 4.6788 | 1.9 | (3,-1,1) |
| 19.12 | 4.6423 | 11.0 | (3,0,1) |
| 19.38 | 4.5791 | 22.5 | (0,0,2) |
| 20.16 | 4.4055 | 4.5 | (1,0,2) |
| 20.37 | 4.3593 | 1.3 | (3,-2,1) |
| 20.61 | 4.3098 | 2.9 | (1,-1,2) |
| 20.79 | 4.2724 | 6.5 | (3,1,1) |
| 20.89 | 4.2524 | 2.3 | (3,-3,0) |
| 22.01 | 4.0391 | 6.3 | (4,0,0) |
| 22.58 | 3.9381 | 5.7 | (4,-2,0) |
| 23.06 | 3.8569 | 2.2 | (3,-3,1) |
| 23.74 | 3.7477 | 3.6 | (4,1,0) |
| 25.60 | 3.4791 | 2.4 | (3,3,0) |
| 25.68 | 3.4686 | 1.5 | (4,1,1) |
Energy Properties
Formation Energy/atom
-0.13183
eV/atom
Energy/atom
-11.24211
eV/atom
Energy above Hull
0.3676
eV/atom
Uncorrected Energy
-8.6281
eV/atom
Volume/atom
25.40
ų
c/a Ratio
-
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8917
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.000370
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-1096968
Reference Citation
The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096968, 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
BibTeX
@article{Horton2025,
author = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
title = {Accelerated data-driven materials science with the Materials Project},
journal = {Nature Materials},
year = {2025},
volume = {24},
number = {10},
pages = {1522--1532},
month = {oct},
doi = {10.1038/s41563-025-02272-0},
issn = {1476-4660},
url = {https://doi.org/10.1038/s41563-025-02272-0},
abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}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 16.48283098
_cell_length_b 16.48283098
_cell_length_c 9.15810600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.42251090
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrN2
_chemical_formula_sum 'Cr32 N64'
_cell_volume 2438.82741718
_cell_formula_units_Z 32
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 0.11758800 0.88241200 0.93802300 1.0
Cr Cr1 1 0.88241200 0.11758800 0.06197700 1.0
Cr Cr2 1 0.11758800 0.88241200 0.56197700 1.0
Cr Cr3 1 0.88241200 0.11758800 0.43802300 1.0
Cr Cr4 1 0.24385400 0.75614600 0.06424900 1.0
Cr Cr5 1 0.75614600 0.24385400 0.93575100 1.0
Cr Cr6 1 0.24385400 0.75614600 0.43575100 1.0
Cr Cr7 1 0.75614600 0.24385400 0.56424900 1.0
Cr Cr8 1 0.12934900 0.58564400 0.93605300 1.0
Cr Cr9 1 0.58564400 0.12934900 0.06394700 1.0
Cr Cr10 1 0.12934900 0.58564400 0.56394700 1.0
Cr Cr11 1 0.58564400 0.12934900 0.43605300 1.0
Cr Cr12 1 0.87065100 0.41435600 0.06394700 1.0
Cr Cr13 1 0.41435600 0.87065100 0.93605300 1.0
Cr Cr14 1 0.87065100 0.41435600 0.43605300 1.0
Cr Cr15 1 0.41435600 0.87065100 0.56394700 1.0
Cr Cr16 1 0.93211000 0.60520100 0.93632000 1.0
Cr Cr17 1 0.60520100 0.93211000 0.06368000 1.0
Cr Cr18 1 0.93211000 0.60520100 0.56368000 1.0
Cr Cr19 1 0.60520100 0.93211000 0.43632000 1.0
Cr Cr20 1 0.06789000 0.39479900 0.06368000 1.0
Cr Cr21 1 0.39479900 0.06789000 0.93632000 1.0
Cr Cr22 1 0.06789000 0.39479900 0.43632000 1.0
Cr Cr23 1 0.39479900 0.06789000 0.56368000 1.0
Cr Cr24 1 0.92251400 0.79472300 0.06124100 1.0
Cr Cr25 1 0.79472300 0.92251400 0.93875900 1.0
Cr Cr26 1 0.92251400 0.79472300 0.43875900 1.0
Cr Cr27 1 0.79472300 0.92251400 0.56124100 1.0
Cr Cr28 1 0.07748600 0.20527700 0.93875900 1.0
Cr Cr29 1 0.20527700 0.07748600 0.06124100 1.0
Cr Cr30 1 0.07748600 0.20527700 0.56124100 1.0
Cr Cr31 1 0.20527700 0.07748600 0.43875900 1.0
N N32 1 0.11069100 0.88930900 0.75000000 1.0
N N33 1 0.88930900 0.11069100 0.25000000 1.0
N N34 1 0.18337200 0.81662800 0.97863200 1.0
N N35 1 0.81662800 0.18337200 0.02136800 1.0
N N36 1 0.18337200 0.81662800 0.52136800 1.0
N N37 1 0.81662800 0.18337200 0.47863200 1.0
N N38 1 0.02025800 0.84425000 0.00774400 1.0
N N39 1 0.84425000 0.02025800 0.99225600 1.0
N N40 1 0.02025800 0.84425000 0.49225600 1.0
N N41 1 0.84425000 0.02025800 0.50774400 1.0
N N42 1 0.97974200 0.15575000 0.99225600 1.0
N N43 1 0.15575000 0.97974200 0.00774400 1.0
N N44 1 0.97974200 0.15575000 0.50774400 1.0
N N45 1 0.15575000 0.97974200 0.49225600 1.0
N N46 1 0.23386200 0.76613800 0.25000000 1.0
N N47 1 0.76613800 0.23386200 0.75000000 1.0
N N48 1 0.20924700 0.65320400 0.02036300 1.0
N N49 1 0.65320400 0.20924700 0.97963700 1.0
N N50 1 0.20924700 0.65320400 0.47963700 1.0
N N51 1 0.65320400 0.20924700 0.52036300 1.0
N N52 1 0.79075300 0.34679600 0.97963700 1.0
N N53 1 0.34679600 0.79075300 0.02036300 1.0
N N54 1 0.79075300 0.34679600 0.52036300 1.0
N N55 1 0.34679600 0.79075300 0.47963700 1.0
N N56 1 0.14205100 0.59261800 0.75000000 1.0
N N57 1 0.59261800 0.14205100 0.25000000 1.0
N N58 1 0.85794900 0.40738200 0.25000000 1.0
N N59 1 0.40738200 0.85794900 0.75000000 1.0
N N60 1 0.03461900 0.60967500 0.97633300 1.0
N N61 1 0.60967500 0.03461900 0.02366700 1.0
N N62 1 0.03461900 0.60967500 0.52366700 1.0
N N63 1 0.60967500 0.03461900 0.47633300 1.0
N N64 1 0.96538100 0.39032500 0.02366700 1.0
N N65 1 0.39032500 0.96538100 0.97633300 1.0
N N66 1 0.96538100 0.39032500 0.47633300 1.0
N N67 1 0.39032500 0.96538100 0.52366700 1.0
N N68 1 0.87568100 0.51630400 0.01383100 1.0
N N69 1 0.51630400 0.87568100 0.98616900 1.0
N N70 1 0.87568100 0.51630400 0.48616900 1.0
N N71 1 0.51630400 0.87568100 0.51383100 1.0
N N72 1 0.12431900 0.48369600 0.98616900 1.0
N N73 1 0.48369600 0.12431900 0.01383100 1.0
N N74 1 0.12431900 0.48369600 0.51383100 1.0
N N75 1 0.48369600 0.12431900 0.48616900 1.0
N N76 1 0.92130300 0.59675400 0.75000000 1.0
N N77 1 0.59675400 0.92130300 0.25000000 1.0
N N78 1 0.07869700 0.40324600 0.25000000 1.0
N N79 1 0.40324600 0.07869700 0.75000000 1.0
N N80 1 0.90222100 0.69600700 0.99174800 1.0
N N81 1 0.69600700 0.90222100 0.00825200 1.0
N N82 1 0.90222100 0.69600700 0.50825200 1.0
N N83 1 0.69600700 0.90222100 0.49174800 1.0
N N84 1 0.09777900 0.30399300 0.00825200 1.0
N N85 1 0.30399300 0.09777900 0.99174800 1.0
N N86 1 0.09777900 0.30399300 0.49174800 1.0
N N87 1 0.30399300 0.09777900 0.50825200 1.0
N N88 1 0.91934700 0.79000100 0.25000000 1.0
N N89 1 0.79000100 0.91934700 0.75000000 1.0
N N90 1 0.08065300 0.20999900 0.75000000 1.0
N N91 1 0.20999900 0.08065300 0.25000000 1.0
N N92 1 0.85260700 0.85260700 0.00000000 1.0
N N93 1 0.85260700 0.85260700 0.50000000 1.0
N N94 1 0.14739300 0.14739300 0.00000000 1.0
N N95 1 0.14739300 0.14739300 0.50000000 1.0
