Cr3N4

传统材料 TRA

MP-ID: mp-1014379 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Cr3N4

MP-ID

mp-1014379

Elements

Sites

Density

5.1436

g/cm³

Volume

136.89

Å³

Cell a

5.7849

Cell b

5.7849

Cell c

5.7849

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
18.79	4.7234	7.3	(1,1,1)
30.92	2.8925	27.9	(2,1,1)
36.42	2.4667	100.0	(2,2,1)
38.10	2.3617	10.6	(2,2,2)
44.29	2.0453	17.7	(2,2,0)
54.99	1.6700	9.3	(3,3,2)
58.63	1.5745	30.2	(3,3,3)
64.42	1.4462	39.5	(4,2,2)
73.16	1.2936	3.6	(4,3,1)
76.33	1.2476	9.1	(4,4,3)
77.37	1.2334	4.6	(4,4,2)
81.51	1.1809	2.7	(4,4,4)
89.69	1.0933	4.1	(5,4,3)

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Energy Properties

Formation Energy/atom

-0.53428

eV/atom

Energy/atom

-12.21071

eV/atom

Energy above Hull

0.1079

eV/atom

Uncorrected Energy

-9.1793

eV/atom

Volume/atom

9.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.5386

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.084290

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

0.581

Family

Binary Alloy

Matrix Element

N · 0.571

Related Tasks

Related computation task IDs (4)

aaacfspq aaaduqsl aaadxird aaaeplwu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014379

Reference Citation

The crystal structure and related material properties of Cr3N4 were obtained from the Materials Project database (MP-ID: mp-1014379, 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   5.78493957
_cell_length_b   5.78493957
_cell_length_c   5.78493957
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N4
_chemical_formula_sum   'Cr6 N8'
_cell_volume   136.89307608
_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  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr1  1  0.75000000  0.75000000  0.75000000  1.0
  Cr  Cr2  1  0.12500000  0.62500000  0.12500000  1.0
  Cr  Cr3  1  0.62500000  0.12500000  0.12500000  1.0
  Cr  Cr4  1  0.12500000  0.12500000  0.12500000  1.0
  Cr  Cr5  1  0.12500000  0.12500000  0.62500000  1.0
  N  N6  1  0.37131400  0.88605800  0.37131400  1.0
  N  N7  1  0.88605800  0.37131400  0.37131400  1.0
  N  N8  1  0.37131400  0.37131400  0.37131400  1.0
  N  N9  1  0.37131400  0.37131400  0.88605800  1.0
  N  N10  1  0.87868600  0.36394200  0.87868600  1.0
  N  N11  1  0.36394200  0.87868600  0.87868600  1.0
  N  N12  1  0.87868600  0.87868600  0.87868600  1.0
  N  N13  1  0.87868600  0.87868600  0.36394200  1.0

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