Cr3N4

传统材料 TRA

MP-ID: mp-1014558 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Cr3N4

MP-ID

mp-1014558

Elements

Sites

Density

3.9988

g/cm³

Volume

176.08

Å³

Cell a

8.0743

Cell b

8.0743

Cell c

3.1187

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/m

Point Group

6/m

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
12.66	6.9926	20.6	(1,0,-1,0)
22.02	4.0372	28.3	(2,-1,-1,0)
25.48	3.4963	87.5	(2,0,-2,0)
31.41	2.8483	94.9	(1,0,-1,1)
33.92	2.6429	100.0	(3,-1,-2,0)
38.63	2.3309	1.1	(3,0,-3,0)
38.69	2.3274	63.8	(2,0,-2,1)
44.90	2.0186	13.0	(4,-2,-2,0)
44.96	2.0163	2.0	(3,-1,-2,1)
46.84	1.9394	9.8	(4,-1,-3,0)
48.78	1.8670	51.7	(3,0,-3,1)
54.12	1.6946	5.5	(4,-2,-2,1)
55.82	1.6469	4.0	(4,-1,-3,1)
57.44	1.6042	15.8	(5,-2,-3,0)
59.26	1.5594	14.7	(0,0,0,2)
60.69	1.5259	3.4	(5,-1,-4,0)
60.69	1.5259	1.7	(5,-4,-1,0)
60.74	1.5249	5.0	(4,0,-4,1)
64.01	1.4546	2.1	(2,-1,-1,2)
65.42	1.4266	49.9	(5,-2,-3,1)
65.55	1.4241	8.8	(2,0,-2,2)
66.90	1.3985	10.2	(5,0,-5,0)
68.45	1.3706	18.3	(5,-1,-4,1)
69.90	1.3457	2.3	(3,3,-6,0)

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Energy Properties

Formation Energy/atom

-0.53036

eV/atom

Energy/atom

-12.20680

eV/atom

Energy above Hull

0.1118

eV/atom

Uncorrected Energy

-9.1754

eV/atom

Volume/atom

12.58

Å³

c/a Ratio

0.3863

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.8245

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061470

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

0.579

Family

Binary Alloy

Matrix Element

N · 0.571

Related Tasks

Related computation task IDs (2)

aaaduhbr aaaeagoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014558

Reference Citation

The crystal structure and related material properties of Cr3N4 were obtained from the Materials Project database (MP-ID: mp-1014558, 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_Cr3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07430367
_cell_length_b   8.07430367
_cell_length_c   3.11874000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999729
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N4
_chemical_formula_sum   'Cr6 N8'
_cell_volume   176.08403103
_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  0.59605200  0.81833700  0.75000000  1.0
  Cr  Cr1  1  0.22228400  0.40394800  0.75000000  1.0
  Cr  Cr2  1  0.18166300  0.77771600  0.75000000  1.0
  Cr  Cr3  1  0.40394800  0.18166300  0.25000000  1.0
  Cr  Cr4  1  0.77771600  0.59605200  0.25000000  1.0
  Cr  Cr5  1  0.81833700  0.22228400  0.25000000  1.0
  N  N6  1  0.33333300  0.66666700  0.75000000  1.0
  N  N7  1  0.66666700  0.33333300  0.25000000  1.0
  N  N8  1  0.70628400  0.66861600  0.75000000  1.0
  N  N9  1  0.96233200  0.29371600  0.75000000  1.0
  N  N10  1  0.33138400  0.03766800  0.75000000  1.0
  N  N11  1  0.29371600  0.33138400  0.25000000  1.0
  N  N12  1  0.03766800  0.70628400  0.25000000  1.0
  N  N13  1  0.66861600  0.96233200  0.25000000  1.0

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