Cr2N

Traditional Materials TRA

MP-ID: mp-8780 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Cr2N

MP-ID

mp-8780

Elements

Sites

Density

6.8710

g/cm³

Volume

85.55

Å³

Cell a

4.7514

Cell b

4.7514

Cell c

4.3758

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
20.29	4.3758	3.7	(0,0,0,1)
29.80	2.9977	2.5	(1,-1,0,1)
29.81	2.9977	2.5	(0,1,-1,-1)
29.81	2.9976	2.5	(1,0,-1,-1)
29.81	2.9976	2.5	(1,0,-1,1)
29.81	2.9976	2.5	(1,-1,0,-1)
29.81	2.9976	2.5	(0,1,-1,1)
37.87	2.3757	23.7	(2,-1,-1,0)
37.87	2.3757	23.7	(1,-2,1,0)
37.87	2.3757	23.7	(1,1,-2,0)
41.26	2.1879	100.0	(0,0,0,2)
43.34	2.0878	88.6	(1,-2,1,1)
43.34	2.0878	76.9	(2,-1,-1,1)
43.34	2.0878	76.9	(1,1,-2,-1)
43.34	2.0878	88.6	(2,-1,-1,-1)
43.34	2.0878	88.6	(1,1,-2,1)
43.34	2.0878	76.9	(1,-2,1,-1)
57.24	1.6094	17.8	(1,-2,1,2)
57.24	1.6094	14.6	(2,-1,-1,2)
57.24	1.6094	14.6	(1,1,-2,-2)
57.24	1.6094	17.8	(2,-1,-1,-2)
57.24	1.6094	17.8	(1,1,-2,2)
57.24	1.6094	14.6	(1,-2,1,-2)
68.40	1.3716	29.0	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.25479

eV/atom

Energy/atom

-13.34660

eV/atom

Energy above Hull

0.2447

eV/atom

Uncorrected Energy

-13.3466

eV/atom

Volume/atom

9.51

Å³

c/a Ratio

0.9210

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

288.234

GPa

G_VRH

141.769

GPa

Young's Modulus E

365.399

GPa

Poisson Ratio ν

0.289

Pugh Ratio K/G

2.033

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.367

Lame λ

193.721

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.749

Family

Binary Alloy

Matrix Element

Cr · 0.667

Related Tasks

Related computation task IDs (5)

aaadmihv aaadsptq aaaeijsr aaaeuntz aaafdjds

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8780

Reference Citation

The crystal structure and related material properties of Cr2N were obtained from the Materials Project database (MP-ID: mp-8780, 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_Cr2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75137275
_cell_length_b   4.75136667
_cell_length_c   4.37583802
_cell_angle_alpha   90.00049796
_cell_angle_beta   89.99976068
_cell_angle_gamma   120.00007748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2N
_chemical_formula_sum   'Cr6 N3'
_cell_volume   85.55180559
_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  0.00000048  0.67398878  0.74719564  1.0
  Cr  Cr1  1  0.67399250  0.00000161  0.74719827  1.0
  Cr  Cr2  1  0.32600679  0.32600853  0.74719856  1.0
  Cr  Cr3  1  0.67399271  0.67399217  0.25280197  1.0
  Cr  Cr4  1  0.00000036  0.32600911  0.25280220  1.0
  Cr  Cr5  1  0.32600700  -0.00000013  0.25280342  1.0
  N  N6  1  -0.00000004  0.00000038  0.00000229  1.0
  N  N7  1  0.66666971  0.33333518  0.50000037  1.0
  N  N8  1  0.33333050  0.66666637  0.50000029  1.0

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