Cr3N4

传统材料 TRA

MP-ID: mp-1014358 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Cr3N4

MP-ID

mp-1014358

Elements

Sites

Density

4.9922

g/cm³

Volume

282.09

Å³

Cell a

4.8121

Cell b

5.8924

Cell c

9.9484

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
17.83	4.9742	10.4	(0,0,2)
20.50	4.3320	4.2	(1,0,1)
23.40	3.8010	36.5	(0,1,2)
23.87	3.7272	12.5	(1,1,0)
25.52	3.4903	26.3	(1,1,1)
25.76	3.4586	10.3	(1,0,2)
29.96	2.9827	4.7	(1,1,2)
30.34	2.9462	13.5	(0,2,0)
32.80	2.7306	38.7	(1,0,3)
35.41	2.5349	18.9	(0,2,2)
36.11	2.4871	6.0	(0,0,4)
36.26	2.4775	100.0	(1,1,3)
36.90	2.4362	94.5	(1,2,1)
37.38	2.4061	16.4	(2,0,0)
38.49	2.3386	5.6	(2,0,1)
39.32	2.2914	11.9	(0,1,4)
40.21	2.2428	2.5	(1,2,2)
40.84	2.2094	2.6	(1,0,4)
41.55	2.1737	14.2	(2,1,1)
43.76	2.0688	2.1	(1,1,4)
45.28	2.0027	6.9	(1,2,3)
46.64	1.9475	4.8	(2,0,3)
47.86	1.9005	2.9	(0,2,4)
48.87	1.8636	1.4	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.41230

eV/atom

Energy/atom

-12.08873

eV/atom

Energy above Hull

0.2299

eV/atom

Uncorrected Energy

-9.0573

eV/atom

Volume/atom

10.07

Å³

c/a Ratio

2.0674

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6289

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.571

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.500

Family

Binary Alloy

Matrix Element

N · 0.571

Related Tasks

Related computation task IDs (3)

aaacfsoe aaacyhse aaadrrqi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014358

Reference Citation

The crystal structure and related material properties of Cr3N4 were obtained from the Materials Project database (MP-ID: mp-1014358, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Cr3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81213300
_cell_length_b   5.89242300
_cell_length_c   9.94836300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N4
_chemical_formula_sum   'Cr12 N16'
_cell_volume   282.08705819
_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  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr4  1  0.01036800  0.75000000  0.26183700  1.0
  Cr  Cr5  1  0.48963200  0.75000000  0.76183700  1.0
  Cr  Cr6  1  0.98963200  0.25000000  0.73816300  1.0
  Cr  Cr7  1  0.51036800  0.25000000  0.23816300  1.0
  Cr  Cr8  1  0.58553400  0.75000000  0.09121300  1.0
  Cr  Cr9  1  0.91446600  0.75000000  0.59121300  1.0
  Cr  Cr10  1  0.41446600  0.25000000  0.90878700  1.0
  Cr  Cr11  1  0.08553400  0.25000000  0.40878700  1.0
  N  N12  1  0.22067600  0.75000000  0.08532200  1.0
  N  N13  1  0.27932400  0.75000000  0.58532200  1.0
  N  N14  1  0.77932400  0.25000000  0.91467800  1.0
  N  N15  1  0.72067600  0.25000000  0.41467800  1.0
  N  N16  1  0.75570100  0.75000000  0.42907400  1.0
  N  N17  1  0.74429900  0.75000000  0.92907400  1.0
  N  N18  1  0.24429900  0.25000000  0.57092600  1.0
  N  N19  1  0.25570100  0.25000000  0.07092600  1.0
  N  N20  1  0.74964500  0.51416100  0.16718200  1.0
  N  N21  1  0.75035500  0.98583900  0.66718200  1.0
  N  N22  1  0.25035500  0.01416100  0.83281800  1.0
  N  N23  1  0.24964500  0.48583900  0.33281800  1.0
  N  N24  1  0.25035500  0.48583900  0.83281800  1.0
  N  N25  1  0.24964500  0.01416100  0.33281800  1.0
  N  N26  1  0.74964500  0.98583900  0.16718200  1.0
  N  N27  1  0.75035500  0.51416100  0.66718200  1.0

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