Cr3N4

传统材料 TRA

MP-ID: mp-1014345 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

Cr3N4

MP-ID

mp-1014345

Elements

Sites

Density

5.0633

g/cm³

Volume

139.06

Å³

Cell a

7.6374

Cell b

7.6374

Cell c

2.7529

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
13.39	6.6142	100.0	(1,0,-1,0)
23.29	3.8187	1.3	(2,-1,-1,0)
26.96	3.3071	2.3	(2,0,-2,0)
35.32	2.5416	27.7	(1,0,-1,1)
35.92	2.4999	36.1	(3,-1,-2,0)
40.39	2.2331	4.8	(2,-1,-1,1)
42.74	2.1158	5.2	(2,0,-2,1)
47.63	1.9094	3.8	(4,-2,-2,0)
47.63	1.9094	1.9	(2,2,-4,0)
49.23	1.8507	37.7	(3,-1,-2,1)
49.70	1.8345	4.5	(4,-3,-1,0)
49.70	1.8345	8.9	(4,-1,-3,0)
55.58	1.6536	1.6	(4,0,-4,0)
58.86	1.5689	21.1	(4,-2,-2,1)
64.57	1.4433	6.3	(5,-1,-4,0)
65.89	1.4175	3.2	(4,0,-4,1)
68.12	1.3765	4.6	(0,0,0,2)
69.79	1.3476	1.7	(1,0,-1,2)
70.92	1.3289	1.2	(5,-3,-2,1)
70.92	1.3289	2.4	(5,-2,-3,1)
71.29	1.3228	1.5	(5,0,-5,0)
76.16	1.2500	1.1	(6,-2,-4,0)
79.49	1.2058	6.1	(3,-1,-2,2)
80.57	1.1923	4.7	(5,0,-5,1)

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Energy Properties

Formation Energy/atom

-0.55882

eV/atom

Energy/atom

-12.23525

eV/atom

Energy above Hull

0.0833

eV/atom

Uncorrected Energy

-9.2038

eV/atom

Volume/atom

9.93

Å³

c/a Ratio

0.3605

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.598

Family

Binary Alloy

Matrix Element

N · 0.571

Related Tasks

Related computation task IDs (5)

aaadqdng aaaduqbg aaaebyfy aaaeplun aaafayhj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014345

Reference Citation

The crystal structure and related material properties of Cr3N4 were obtained from the Materials Project database (MP-ID: mp-1014345, 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   7.63740633
_cell_length_b   7.63740633
_cell_length_c   2.75289800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000289
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N4
_chemical_formula_sum   'Cr6 N8'
_cell_volume   139.06330073
_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  0.52331800  0.65429400  0.75000000  1.0
  Cr  Cr1  1  0.13097500  0.47668200  0.75000000  1.0
  Cr  Cr2  1  0.34570600  0.86902500  0.75000000  1.0
  Cr  Cr3  1  0.47668200  0.34570600  0.25000000  1.0
  Cr  Cr4  1  0.86902500  0.52331800  0.25000000  1.0
  Cr  Cr5  1  0.65429400  0.13097500  0.25000000  1.0
  N  N6  1  0.63886400  0.95101200  0.75000000  1.0
  N  N7  1  0.31214700  0.36113600  0.75000000  1.0
  N  N8  1  0.04898800  0.68785300  0.75000000  1.0
  N  N9  1  0.36113600  0.04898800  0.25000000  1.0
  N  N10  1  0.68785300  0.63886400  0.25000000  1.0
  N  N11  1  0.95101200  0.31214700  0.25000000  1.0
  N  N12  1  0.66666700  0.33333300  0.75000000  1.0
  N  N13  1  0.33333300  0.66666700  0.25000000  1.0

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