Cr3N4

传统材料 TRA

MP-ID: mp-1015065 · Space group: P31c (#159)

Materials Project API

Basic Information

Formula

Cr3N4

MP-ID

mp-1015065

Elements

Sites

Density

4.1511

g/cm³

Volume

339.24

Å³

Cell a

7.6719

Cell b

7.6719

Cell c

6.6554

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P31c

Point Group

Crystal System

Trigonal

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
13.33	6.6440	61.0	(1,0,-1,0)
18.87	4.7021	100.0	(1,0,-1,1)
23.19	3.8359	27.2	(2,-1,-1,0)
26.79	3.3277	1.1	(0,0,0,2)
26.84	3.3220	3.5	(2,0,-2,0)
26.84	3.3220	1.7	(2,-2,0,0)
30.03	2.9754	66.7	(1,0,-1,2)
30.06	2.9723	32.0	(2,0,-2,1)
35.72	2.5137	33.3	(2,-1,-1,2)
35.76	2.5112	33.2	(2,1,-3,0)
35.76	2.5112	66.4	(3,-1,-2,0)
38.28	2.3510	36.9	(2,0,-2,2)
38.31	2.3495	67.3	(3,-1,-2,1)
40.74	2.2147	1.6	(3,0,-3,0)
42.98	2.1043	11.3	(1,0,-1,3)
43.04	2.1014	11.6	(3,0,-3,1)
45.24	2.0045	32.9	(3,-1,-2,2)
47.40	1.9180	1.3	(2,2,-4,0)
47.40	1.9180	2.6	(4,-2,-2,0)
49.40	1.8449	5.7	(2,0,-2,3)
49.40	1.8449	2.9	(2,-2,0,3)
49.46	1.8427	2.2	(4,-1,-3,0)
51.46	1.7759	19.6	(4,-1,-3,1)
55.20	1.6639	20.0	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.37601

eV/atom

Energy/atom

-12.05244

eV/atom

Energy above Hull

0.2662

eV/atom

Uncorrected Energy

-9.0210

eV/atom

Volume/atom

12.12

Å³

c/a Ratio

0.8675

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.9977

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.070740

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

0.476

Family

Binary Alloy

Matrix Element

N · 0.571

Related Tasks

Related computation task IDs (2)

aaacfttg aaaeapbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1015065

Reference Citation

The crystal structure and related material properties of Cr3N4 were obtained from the Materials Project database (MP-ID: mp-1015065, 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   7.67186750
_cell_length_b   7.67186750
_cell_length_c   6.65543800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999565
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3N4
_chemical_formula_sum   'Cr12 N16'
_cell_volume   339.24189415
_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  0.46394000  0.09994200  0.26994700  1.0
  Cr  Cr1  1  0.63600200  0.53606000  0.26994700  1.0
  Cr  Cr2  1  0.90005800  0.36399800  0.26994700  1.0
  Cr  Cr3  1  0.36399800  0.90005800  0.76994700  1.0
  Cr  Cr4  1  0.09994200  0.46394000  0.76994700  1.0
  Cr  Cr5  1  0.53606000  0.63600200  0.76994700  1.0
  Cr  Cr6  1  0.19645700  0.24144900  0.51506000  1.0
  Cr  Cr7  1  0.04499200  0.80354300  0.51506000  1.0
  Cr  Cr8  1  0.75855100  0.95500800  0.51506000  1.0
  Cr  Cr9  1  0.95500800  0.75855100  0.01506000  1.0
  Cr  Cr10  1  0.24144900  0.19645700  0.01506000  1.0
  Cr  Cr11  1  0.80354300  0.04499200  0.01506000  1.0
  N  N12  1  0.00000000  0.00000000  0.36314700  1.0
  N  N13  1  0.00000000  0.00000000  0.86314700  1.0
  N  N14  1  0.00000000  0.00000000  0.66907100  1.0
  N  N15  1  0.00000000  0.00000000  0.16907100  1.0
  N  N16  1  0.32270900  0.95449100  0.50226200  1.0
  N  N17  1  0.63178200  0.67729100  0.50226200  1.0
  N  N18  1  0.04550900  0.36821800  0.50226200  1.0
  N  N19  1  0.36821800  0.04550900  0.00226200  1.0
  N  N20  1  0.95449100  0.32270900  0.00226200  1.0
  N  N21  1  0.67729100  0.63178200  0.00226200  1.0
  N  N22  1  0.38334000  0.30341700  0.28532500  1.0
  N  N23  1  0.92007700  0.61666000  0.28532500  1.0
  N  N24  1  0.69658300  0.07992300  0.28532500  1.0
  N  N25  1  0.07992300  0.69658300  0.78532500  1.0
  N  N26  1  0.30341700  0.38334000  0.78532500  1.0
  N  N27  1  0.61666000  0.92007700  0.78532500  1.0

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