Cr3N4

传统材料 TRA

MP-ID: mp-1014347 · Space group: I-43d (#220)

Materials Project API

Basic Information

Formula

Cr3N4

MP-ID

mp-1014347

Elements

Sites

Density

4.4730

g/cm³

Volume

157.41

Å³

Cell a

5.8914

Cell b

5.8914

Cell c

5.8914

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I-43d

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
32.23	2.7773	100.0	(1,1,0)
42.00	2.1513	15.6	(2,1,-1)
50.18	1.8181	17.4	(2,1,0)
53.91	1.7007	3.9	(2,2,-2)
60.90	1.5212	15.7	(3,1,-1)
64.22	1.4504	14.4	(2,1,1)
67.44	1.3886	6.2	(2,2,0)
70.60	1.3342	14.1	(3,1,0)
76.73	1.2420	3.2	(3,2,-1)
88.62	1.1036	10.7	(3,2,0)

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Energy Properties

Formation Energy/atom

-0.47961

eV/atom

Energy/atom

-12.15605

eV/atom

Energy above Hull

0.1626

eV/atom

Uncorrected Energy

-9.1246

eV/atom

Volume/atom

11.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.5857

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060890

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

0.545

Family

Binary Alloy

Matrix Element

N · 0.571

Related Tasks

Related computation task IDs (3)

aaacfsnv aaadbepn aaadurcp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014347

Reference Citation

The crystal structure and related material properties of Cr3N4 were obtained from the Materials Project database (MP-ID: mp-1014347, 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   5.89144265
_cell_length_b   5.89144265
_cell_length_c   5.89144265
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N4
_chemical_formula_sum   'Cr6 N8'
_cell_volume   157.41389770
_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  0.62500000  0.37500000  1.0
  Cr  Cr1  1  0.75000000  0.87500000  0.12500000  1.0
  Cr  Cr2  1  0.87500000  0.12500000  0.75000000  1.0
  Cr  Cr3  1  0.62500000  0.37500000  0.25000000  1.0
  Cr  Cr4  1  0.12500000  0.75000000  0.87500000  1.0
  Cr  Cr5  1  0.37500000  0.25000000  0.62500000  1.0
  N  N6  1  0.00000000  0.06181800  0.50000000  1.0
  N  N7  1  0.50000000  0.00000000  0.06181800  1.0
  N  N8  1  0.43818200  0.43818200  0.43818200  1.0
  N  N9  1  0.06181800  0.50000000  0.00000000  1.0
  N  N10  1  0.50000000  0.00000000  0.56181800  1.0
  N  N11  1  0.00000000  0.56181800  0.50000000  1.0
  N  N12  1  0.93818200  0.93818200  0.93818200  1.0
  N  N13  1  0.56181800  0.50000000  0.00000000  1.0

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