CrN2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1014373 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

CrN2

MP-ID

mp-1014373

Elements

Sites

Density

2.0931

g/cm³

Volume

126.95

Å³

Cell a

5.6413

Cell b

5.6413

Cell c

5.6413

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
19.27	4.6061	100.0	(1,1,1)
31.72	2.8207	42.3	(2,1,1)
37.38	2.4055	11.2	(2,2,1)
39.11	2.3031	3.6	(2,2,2)
45.48	1.9945	2.1	(2,2,0)
49.82	1.8303	18.4	(3,1,1)
56.51	1.6285	13.9	(3,3,2)
60.28	1.5354	3.7	(3,3,3)
66.27	1.4103	8.0	(4,2,2)
69.73	1.3485	11.2	(4,3,2)
75.34	1.2614	5.4	(4,3,1)
78.64	1.2166	1.3	(4,4,3)
87.27	1.1172	5.8	(5,3,3)

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Energy Properties

Formation Energy/atom

-0.15004

eV/atom

Energy/atom

-11.26032

eV/atom

Energy above Hull

0.3494

eV/atom

Uncorrected Energy

-8.6463

eV/atom

Volume/atom

21.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

112.156

GPa

G_VRH

21.194

GPa

Young's Modulus E

59.814

GPa

Poisson Ratio ν

0.411

Pugh Ratio K/G

5.292

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

0.208

Lame λ

98.027

GPa

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

Score

0.503

Family

Binary Alloy

Matrix Element

N · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2080

Homogeneous Poisson ν

0.4110

Debye Temperature

388.2

Sound Velocity

3,607.7

m/s

Homogeneity

0.4110

Related Tasks

Related computation task IDs (5)

aaadchns aaadolzz aaadttdv aaaeoylr aaafbmdm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014373

Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1014373, 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_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64134033
_cell_length_b   5.64134033
_cell_length_c   5.64134033
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr2 N4'
_cell_volume   126.94976554
_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  0.25000000  0.25000000  0.25000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.12500000  0.12500000  0.62500000  1.0
  N  N3  1  0.12500000  0.62500000  0.12500000  1.0
  N  N4  1  0.62500000  0.12500000  0.12500000  1.0
  N  N5  1  0.12500000  0.12500000  0.12500000  1.0

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