Cr3N2

传统材料 TRA

MP-ID: mp-1014303 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Cr3N2

MP-ID

mp-1014303

Elements

Sites

Density

6.4523

g/cm³

Volume

47.35

Å³

Cell a

2.8654

Cell b

2.8654

Cell c

6.1132

α Angle

103.55

β Angle

103.55

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
31.01	2.8838	4.8	(0,0,2)
39.21	2.2976	100.0	(1,0,1)
44.73	2.0261	66.3	(1,1,-1)
47.28	1.9226	23.6	(0,0,3)
50.81	1.7970	7.9	(1,0,2)
55.42	1.6579	2.8	(1,1,1)
65.11	1.4327	18.3	(2,0,-1)
65.32	1.4285	1.2	(1,0,3)
67.12	1.3946	28.2	(1,1,2)
73.86	1.2831	1.0	(2,0,1)
78.71	1.2157	22.4	(2,1,0)
82.02	1.1748	1.8	(1,1,3)
82.43	1.1700	6.4	(1,0,4)
84.30	1.1488	13.9	(2,0,2)
86.97	1.1202	2.7	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.51142

eV/atom

Energy/atom

-13.20693

eV/atom

Energy above Hull

0.0879

eV/atom

Uncorrected Energy

-9.4744

eV/atom

Volume/atom

9.47

Å³

c/a Ratio

2.1335

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7254

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036440

μB/Å³

Elastic Properties

K_VRH

162.710

GPa

G_VRH

139.586

GPa

Young's Modulus E

325.638

GPa

Poisson Ratio ν

0.166

Pugh Ratio K/G

1.166

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-2.930

Lame λ

69.653

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cr · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.400

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.818

Family

Binary Alloy

Matrix Element

Cr · 0.600

Related Tasks

Related computation task IDs (5)

aaadmehv aaadwpny aaadyasf aaaetivy aaafjazu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014303

Reference Citation

The crystal structure and related material properties of Cr3N2 were obtained from the Materials Project database (MP-ID: mp-1014303, 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_Cr3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86535790
_cell_length_b   2.86535790
_cell_length_c   6.11319989
_cell_angle_alpha   103.55379801
_cell_angle_beta   103.55379801
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N2
_chemical_formula_sum   'Cr3 N2'
_cell_volume   47.35420295
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr1  1  0.65315400  0.65315400  0.30630700  1.0
  Cr  Cr2  1  0.34684600  0.34684600  0.69369300  1.0
  N  N3  1  0.83165100  0.83165100  0.66330100  1.0
  N  N4  1  0.16834900  0.16834900  0.33669900  1.0

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