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Cr3N2

Traditional Materials TRA

MP-ID: mp-1096898 · Space group: C2/m (#12)

Basic Information

Formula
Cr3N2
MP-ID
mp-1096898
Elements
2
Sites
15
Density
6.7472
g/cm³
Volume
135.85
ų
Cell a
6.8666
Å
Cell b
6.8666
Å
Cell c
7.5700
Å
α Angle
78.17
°
β Angle
78.17
°
γ Angle
22.91
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic 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)
2θd (Å)Ihkl
30.07 2.9714 5.9 (1,1,-2)
32.40 2.7629 3.1 (2,2,2)
36.10 2.4879 12.7 (1,1,3)
36.24 2.4785 5.0 (1,0,-1)
36.41 2.4675 26.1 (0,0,3)
38.89 2.3160 100.0 (2,1,0)
39.46 2.2834 16.4 (2,1,1)
40.30 2.2377 1.3 (2,2,-2)
40.37 2.2344 5.5 (3,3,1)
40.82 2.2105 4.3 (1,0,2)
40.87 2.2083 15.5 (2,2,3)
41.15 2.1937 15.1 (3,3,0)
41.69 2.1663 27.9 (1,1,-3)
42.15 2.1439 28.8 (2,1,-1)
42.58 2.1232 1.7 (1,0,-2)
43.32 2.0884 36.6 (3,3,2)
43.76 2.0688 18.2 (2,1,2)
45.52 1.9928 42.3 (3,3,-1)
47.74 1.9050 2.1 (3,2,1)
48.62 1.8726 2.0 (2,1,-2)
49.20 1.8518 47.4 (1,0,3)
49.49 1.8419 2.5 (3,3,3)
50.67 1.8015 2.2 (2,2,-3)
51.01 1.7902 33.0 (2,1,3)
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Energy Properties

Formation Energy/atom
-0.53467
eV/atom
Energy/atom
-13.23017
eV/atom
Energy above Hull
0.0647
eV/atom
Uncorrected Energy
-9.4976
eV/atom
Volume/atom
9.06
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0007
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
Cr · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.400

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.833
Family
Binary Alloy
Matrix Element
Cr · 0.600

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1096898
Reference Citation

The crystal structure and related material properties of Cr3N2 were obtained from the Materials Project database (MP-ID: mp-1096898, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cr3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86658669
_cell_length_b   6.86658669
_cell_length_c   7.57004239
_cell_angle_alpha   78.16888325
_cell_angle_beta   78.16888325
_cell_angle_gamma   22.90647457
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N2
_chemical_formula_sum   'Cr9 N6'
_cell_volume   135.85239142
_cell_formula_units_Z   3
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  0.87263800  0.87263800  0.26298100  1.0
  Cr  Cr1  1  0.12736200  0.12736200  0.73701900  1.0
  Cr  Cr2  1  0.16837500  0.16837500  0.04992000  1.0
  Cr  Cr3  1  0.83162500  0.83162500  0.95008000  1.0
  Cr  Cr4  1  0.19860500  0.19860500  0.39064000  1.0
  Cr  Cr5  1  0.80139500  0.80139500  0.60936000  1.0
  Cr  Cr6  1  0.54292200  0.54292200  0.34101300  1.0
  Cr  Cr7  1  0.45707800  0.45707800  0.65898700  1.0
  Cr  Cr8  1  0.50000000  0.50000000  0.00000000  1.0
  N  N9  1  0.38526000  0.38526000  0.46297700  1.0
  N  N10  1  0.61474000  0.61474000  0.53702300  1.0
  N  N11  1  0.29064100  0.29064100  0.15188000  1.0
  N  N12  1  0.70935900  0.70935900  0.84812000  1.0
  N  N13  1  0.02503700  0.02503700  0.17260700  1.0
  N  N14  1  0.97496300  0.97496300  0.82739300  1.0
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