Cr3N2

Traditional Materials TRA

MP-ID: mp-1097796 · Space group: I2_13 (#199)

Materials Project API

Basic Information

Formula

Cr3N2

MP-ID

mp-1097796

Elements

Sites

Density

6.3882

g/cm³

Volume

382.63

Å³

Cell a

7.9214

Cell b

7.9214

Cell c

7.9214

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Cubic I

Stability

Packing Fraction

0.6800

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
19.41	4.5734	2.1	(1,1,-1)
23.83	3.7342	10.2	(1,1,0)
27.58	3.2339	1.5	(2,0,0)
33.95	2.6405	9.3	(1,1,1)
36.76	2.4446	100.0	(2,1,0)
39.40	2.2867	83.6	(2,2,-2)
41.90	2.1559	4.0	(2,2,-1)
44.29	2.0453	1.5	(3,1,-1)
46.57	1.9501	73.6	(2,1,1)
48.77	1.8671	1.7	(2,2,0)
50.90	1.7938	8.5	(3,1,0)
54.99	1.6700	13.4	(3,2,-1)
56.95	1.6170	64.2	(4,0,0)
62.60	1.4838	5.6	(3,2,0)
64.42	1.4462	1.4	(4,2,-2)
66.22	1.4114	9.9	(4,1,0)
69.73	1.3486	4.4	(4,2,-1)
71.45	1.3202	7.2	(2,2,2)
73.16	1.2936	4.7	(3,2,1)
76.54	1.2447	40.7	(3,3,0)
78.21	1.2223	1.4	(4,2,0)
83.16	1.1617	28.8	(5,1,0)
84.79	1.1434	3.9	(4,4,-4)
86.43	1.1259	2.9	(3,2,2)

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Energy Properties

Formation Energy/atom

-0.48561

eV/atom

Energy/atom

-13.18112

eV/atom

Energy above Hull

0.1137

eV/atom

Uncorrected Energy

-9.4486

eV/atom

Volume/atom

9.57

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0188

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036640

μB/Å³

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

Score

0.801

Family

Binary Alloy

Matrix Element

Cr · 0.600

Related Tasks

Related computation task IDs (2)

aaaczgbp aaadrrbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1097796

Reference Citation

The crystal structure and related material properties of Cr3N2 were obtained from the Materials Project database (MP-ID: mp-1097796, 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_Cr3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92139580
_cell_length_b   7.92139580
_cell_length_c   7.92139580
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N2
_chemical_formula_sum   'Cr24 N16'
_cell_volume   382.63372989
_cell_formula_units_Z   8
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  0.76498100  0.22167500  0.27321000  1.0
  Cr  Cr1  1  0.00822900  0.45669400  0.73501900  1.0
  Cr  Cr2  1  0.22679000  0.44846500  0.49177100  1.0
  Cr  Cr3  1  0.05153500  0.27832500  0.04330600  1.0
  Cr  Cr4  1  0.27832500  0.04330600  0.05153500  1.0
  Cr  Cr5  1  0.04330600  0.05153500  0.27832500  1.0
  Cr  Cr6  1  0.73501900  0.00822900  0.45669400  1.0
  Cr  Cr7  1  0.49177100  0.22679000  0.44846500  1.0
  Cr  Cr8  1  0.27321000  0.76498100  0.22167500  1.0
  Cr  Cr9  1  0.44846500  0.49177100  0.22679000  1.0
  Cr  Cr10  1  0.22167500  0.27321000  0.76498100  1.0
  Cr  Cr11  1  0.45669400  0.73501900  0.00822900  1.0
  Cr  Cr12  1  0.99076400  0.54608600  0.27176400  1.0
  Cr  Cr13  1  0.78100000  0.55532200  0.50923600  1.0
  Cr  Cr14  1  0.22823600  0.77432200  0.71900000  1.0
  Cr  Cr15  1  0.72567800  0.95391400  0.94467800  1.0
  Cr  Cr16  1  0.95391400  0.94467800  0.72567800  1.0
  Cr  Cr17  1  0.94467800  0.72567800  0.95391400  1.0
  Cr  Cr18  1  0.50923600  0.78100000  0.55532200  1.0
  Cr  Cr19  1  0.71900000  0.22823600  0.77432200  1.0
  Cr  Cr20  1  0.27176400  0.99076400  0.54608600  1.0
  Cr  Cr21  1  0.77432200  0.71900000  0.22823600  1.0
  Cr  Cr22  1  0.54608600  0.27176400  0.99076400  1.0
  Cr  Cr23  1  0.55532200  0.50923600  0.78100000  1.0
  N  N24  1  0.00000000  0.49623500  0.50000000  1.0
  N  N25  1  0.00376500  0.00376500  0.00376500  1.0
  N  N26  1  0.50000000  0.00000000  0.49623500  1.0
  N  N27  1  0.49623500  0.50000000  0.00000000  1.0
  N  N28  1  0.75000000  0.95556500  0.20556500  1.0
  N  N29  1  0.95556500  0.20556500  0.75000000  1.0
  N  N30  1  0.29443500  0.25000000  0.54443500  1.0
  N  N31  1  0.25000000  0.54443500  0.29443500  1.0
  N  N32  1  0.54443500  0.29443500  0.25000000  1.0
  N  N33  1  0.20556500  0.75000000  0.95556500  1.0
  N  N34  1  0.75000000  0.45510400  0.70510400  1.0
  N  N35  1  0.45510400  0.70510400  0.75000000  1.0
  N  N36  1  0.79489600  0.25000000  0.04489600  1.0
  N  N37  1  0.25000000  0.04489600  0.79489600  1.0
  N  N38  1  0.04489600  0.79489600  0.25000000  1.0
  N  N39  1  0.70510400  0.75000000  0.45510400  1.0

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