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Cr3N2

Traditional Materials TRA

MP-ID: mp-1096882 · Space group: R-3c (#167)

Basic Information

Formula
Cr3N2
MP-ID
mp-1096882
Elements
2
Sites
10
Density
6.7967
g/cm³
Volume
89.91
ų
Cell a
5.4698
Å
Cell b
5.4698
Å
Cell c
5.4698
Å
α Angle
50.55
°
β Angle
50.55
°
γ Angle
50.55
°
Space Group
R-3c
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 19)
2θd (Å)Ihkl
25.31 3.5192 3.3 (1,0,1)
25.31 3.5192 1.6 (1,1,0)
33.48 2.6763 1.5 (2,1,1)
37.81 2.3794 35.7 (2,2,2)
38.55 2.3354 16.1 (1,0,-1)
43.15 2.0965 50.0 (2,0,1)
43.15 2.0965 100.0 (2,1,0)
51.97 1.7596 1.2 (2,2,0)
55.10 1.6667 36.5 (3,2,1)
69.75 1.3483 17.2 (2,-1,-1)
69.75 1.3483 8.6 (1,1,-2)
71.96 1.3122 9.2 (4,2,3)
71.96 1.3122 18.3 (4,3,2)
80.78 1.1897 5.3 (4,4,4)
82.17 1.1731 12.5 (3,0,3)
82.17 1.1731 6.3 (1,1,4)
82.63 1.1677 1.1 (2,0,-2)
85.65 1.1341 5.5 (3,-1,1)
85.65 1.1341 10.9 (3,1,-1)
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Energy Properties

Formation Energy/atom
-0.31497
eV/atom
Energy/atom
-13.01047
eV/atom
Energy above Hull
0.2844
eV/atom
Uncorrected Energy
-13.0105
eV/atom
Volume/atom
8.99
ų
c/a Ratio
1.0000

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0009
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.687
Family
Binary Alloy
Matrix Element
Cr · 0.600

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1096882
Reference Citation

The crystal structure and related material properties of Cr3N2 were obtained from the Materials Project database (MP-ID: mp-1096882, 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   5.46976547
_cell_length_b   5.46976547
_cell_length_c   5.46976545
_cell_angle_alpha   50.54987952
_cell_angle_beta   50.54987952
_cell_angle_gamma   50.54988701
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N2
_chemical_formula_sum   'Cr6 N4'
_cell_volume   89.90959133
_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  0.75000000  0.42414719  0.07585281  1.0
  Cr  Cr1  1  0.07585281  0.75000000  0.42414719  1.0
  Cr  Cr2  1  0.42414719  0.07585281  0.75000000  1.0
  Cr  Cr3  1  0.57585281  0.92414719  0.25000000  1.0
  Cr  Cr4  1  0.25000000  0.57585281  0.92414719  1.0
  Cr  Cr5  1  0.92414719  0.25000000  0.57585281  1.0
  N  N6  1  0.34047965  0.34047965  0.34047965  1.0
  N  N7  1  0.84047965  0.84047965  0.84047965  1.0
  N  N8  1  0.65952035  0.65952035  0.65952035  1.0
  N  N9  1  0.15952035  0.15952035  0.15952035  1.0
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