Cr3N2

传统材料 TRA

MP-ID: mp-1096885 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Cr3N2

MP-ID

mp-1096885

Elements

Sites

Density

6.1187

g/cm³

Volume

99.87

Å³

Cell a

3.0635

Cell b

3.0635

Cell c

12.2878

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
14.42	6.1439	1.7	(0,0,0,2)
29.07	3.0720	11.4	(0,0,0,4)
34.59	2.5933	7.5	(1,-1,0,1)
34.59	2.5933	15.0	(1,0,-1,1)
36.90	2.4357	25.4	(1,-1,0,2)
36.90	2.4357	50.8	(1,0,-1,2)
40.51	2.2268	50.0	(1,-1,0,3)
40.51	2.2268	100.0	(1,0,-1,3)
44.23	2.0480	44.3	(0,0,0,6)
45.16	2.0079	20.8	(1,-1,0,4)
45.16	2.0079	41.6	(1,0,-1,4)
50.63	1.8029	5.9	(1,-1,0,5)
50.63	1.8029	11.7	(1,0,-1,5)
56.79	1.6212	1.1	(1,0,-1,6)
60.44	1.5318	42.1	(2,-1,-1,0)
60.44	1.5318	21.1	(1,1,-2,0)
68.44	1.3708	2.2	(2,-1,-1,4)
68.44	1.3708	1.1	(1,1,-2,4)
70.89	1.3293	21.5	(1,0,-1,8)
71.54	1.3189	1.7	(2,0,-2,1)
72.96	1.2967	3.1	(2,-2,0,2)
72.96	1.2967	6.3	(2,0,-2,2)
75.30	1.2620	6.2	(2,-2,0,3)
75.31	1.2620	12.5	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-0.21788

eV/atom

Energy/atom

-12.91339

eV/atom

Energy above Hull

0.3815

eV/atom

Uncorrected Energy

-9.1808

eV/atom

Volume/atom

9.99

Å³

c/a Ratio

4.0110

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6643

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036690

μB/Å³

Elastic Properties

Elastic data not available

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

0.677

Family

Binary Alloy

Matrix Element

Cr · 0.600

Related Tasks

Related computation task IDs (5)

aaadogvp aaadvssn aaadyibo aaaeqeza aaafibtt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096885

Reference Citation

The crystal structure and related material properties of Cr3N2 were obtained from the Materials Project database (MP-ID: mp-1096885, 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   3.06350685
_cell_length_b   3.06350685
_cell_length_c   12.28784100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N2
_chemical_formula_sum   'Cr6 N4'
_cell_volume   99.87202269
_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  0.33333300  0.66666700  0.42281800  1.0
  Cr  Cr1  1  0.66666700  0.33333300  0.57718200  1.0
  Cr  Cr2  1  0.66666700  0.33333300  0.92281800  1.0
  Cr  Cr3  1  0.33333300  0.66666700  0.07718200  1.0
  Cr  Cr4  1  0.00000000  0.00000000  0.25000000  1.0
  Cr  Cr5  1  0.00000000  0.00000000  0.75000000  1.0
  N  N6  1  0.00000000  0.00000000  0.50000000  1.0
  N  N7  1  0.00000000  0.00000000  0.00000000  1.0
  N  N8  1  0.66666700  0.33333300  0.25000000  1.0
  N  N9  1  0.33333300  0.66666700  0.75000000  1.0

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