Cr3N2

传统材料 TRA

MP-ID: mp-1014444 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Cr3N2

MP-ID

mp-1014444

Elements

Sites

Density

6.6627

g/cm³

Volume

183.44

Å³

Cell a

4.7760

Cell b

5.1785

Cell c

7.4167

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
22.14	4.0155	1.4	(1,0,1)
24.00	3.7084	1.0	(0,0,2)
35.20	2.5495	10.4	(1,1,2)
36.77	2.4446	51.9	(0,2,1)
37.67	2.3880	2.5	(2,0,0)
41.11	2.1955	100.0	(1,0,3)
41.50	2.1761	41.6	(1,2,1)
41.65	2.1685	61.9	(2,1,0)
42.59	2.1230	21.0	(0,2,2)
43.48	2.0814	51.7	(2,1,1)
44.84	2.0214	40.7	(1,1,3)
45.16	2.0077	1.9	(2,0,2)
46.83	1.9400	37.0	(1,2,2)
49.14	1.8542	1.2	(0,0,4)
52.10	1.7554	6.6	(2,2,0)
53.65	1.7082	2.5	(2,2,1)
54.82	1.6746	3.1	(1,2,3)
56.09	1.6396	13.2	(1,1,4)
58.14	1.5866	6.3	(2,2,2)
58.17	1.5859	18.1	(1,3,1)
59.38	1.5565	3.2	(3,0,1)
61.51	1.5075	11.7	(0,2,4)
62.28	1.4907	2.4	(3,1,1)
62.45	1.4871	3.7	(1,3,2)

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Energy Properties

Formation Energy/atom

-0.44779

eV/atom

Energy/atom

-13.14330

eV/atom

Energy above Hull

0.1516

eV/atom

Uncorrected Energy

-9.4108

eV/atom

Volume/atom

9.17

Å³

c/a Ratio

1.5529

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7719

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.020560

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

0.776

Family

Binary Alloy

Matrix Element

Cr · 0.600

Related Tasks

Related computation task IDs (2)

aaacfsvr aaaeakec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014444

Reference Citation

The crystal structure and related material properties of Cr3N2 were obtained from the Materials Project database (MP-ID: mp-1014444, 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   4.77598900
_cell_length_b   5.17852200
_cell_length_c   7.41674200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N2
_chemical_formula_sum   'Cr12 N8'
_cell_volume   183.43504699
_cell_formula_units_Z   4
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  0.38805500  0.60268100  0.83547700  1.0
  Cr  Cr1  1  0.11194500  0.10268100  0.66452300  1.0
  Cr  Cr2  1  0.11194500  0.39731900  0.33547700  1.0
  Cr  Cr3  1  0.38805500  0.89731900  0.16452300  1.0
  Cr  Cr4  1  0.61194500  0.39731900  0.16452300  1.0
  Cr  Cr5  1  0.88805500  0.89731900  0.33547700  1.0
  Cr  Cr6  1  0.88805500  0.60268100  0.66452300  1.0
  Cr  Cr7  1  0.61194500  0.10268100  0.83547700  1.0
  Cr  Cr8  1  0.93082600  0.75000000  0.00000000  1.0
  Cr  Cr9  1  0.56917400  0.25000000  0.50000000  1.0
  Cr  Cr10  1  0.06917400  0.25000000  0.00000000  1.0
  Cr  Cr11  1  0.43082600  0.75000000  0.50000000  1.0
  N  N12  1  0.25115400  0.54700200  0.10775200  1.0
  N  N13  1  0.24884600  0.04700200  0.39224800  1.0
  N  N14  1  0.24884600  0.45299800  0.60775200  1.0
  N  N15  1  0.25115400  0.95299800  0.89224800  1.0
  N  N16  1  0.74884600  0.45299800  0.89224800  1.0
  N  N17  1  0.75115400  0.95299800  0.60775200  1.0
  N  N18  1  0.75115400  0.54700200  0.39224800  1.0
  N  N19  1  0.74884600  0.04700200  0.10775200  1.0

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