CrN2

传统材料 TRA

MP-ID: mp-1015612 · Space group: P6_222 (#180)

Materials Project API

Basic Information

Formula

CrN2

MP-ID

mp-1015612

Elements

Sites

Density

3.7776

g/cm³

Volume

105.51

Å³

Cell a

3.9614

Cell b

3.9614

Cell c

7.7637

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_222

Point Group

622

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
25.97	3.4307	47.3	(1,0,-1,0)
28.44	3.1380	47.7	(1,0,-1,1)
34.66	2.5879	5.5	(0,0,0,3)
34.90	2.5706	100.0	(1,0,-1,2)
43.82	2.0660	1.2	(1,0,-1,3)
47.37	1.9192	15.2	(2,-1,-1,1)
51.82	1.7643	7.8	(1,1,-2,2)
51.82	1.7643	15.7	(2,-1,-1,2)
53.41	1.7154	17.5	(2,0,-2,0)
54.30	1.6893	23.1	(1,0,-1,4)
58.70	1.5729	2.3	(1,1,-2,3)
58.70	1.5729	4.6	(2,-1,-1,3)
65.26	1.4298	17.2	(2,0,-2,3)
66.05	1.4146	4.3	(1,0,-1,5)
67.57	1.3863	9.3	(2,-1,-1,4)
72.96	1.2967	1.3	(3,-1,-2,0)
73.14	1.2939	3.9	(0,0,0,6)
74.14	1.2790	14.6	(3,-1,-2,1)
77.63	1.2299	2.4	(2,1,-3,2)
77.63	1.2299	4.8	(3,-1,-2,2)
78.23	1.2220	3.1	(2,-1,-1,5)
79.10	1.2107	2.3	(1,0,-1,6)
83.36	1.1593	1.1	(3,-1,-2,3)
85.91	1.1314	3.3	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

0.06718

eV/atom

Energy/atom

-11.04310

eV/atom

Energy above Hull

0.5666

eV/atom

Uncorrected Energy

-8.4291

eV/atom

Volume/atom

11.72

Å³

c/a Ratio

1.9598

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0594

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (5)

aaadodso aaadvqcn aaadxnlo aaaeqequ aaafbcfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1015612

Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1015612, 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_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96142775
_cell_length_b   3.96142775
_cell_length_c   7.76365000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999590
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr3 N6'
_cell_volume   105.51156822
_cell_formula_units_Z   3
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  0.83333300  1.0
  Cr  Cr1  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.00000000  0.50000000  0.16666700  1.0
  N  N3  1  0.40632800  0.59367200  0.33333300  1.0
  N  N4  1  0.40632800  0.81265700  0.00000000  1.0
  N  N5  1  0.18734300  0.59367200  0.66666700  1.0
  N  N6  1  0.59367200  0.40632800  0.33333300  1.0
  N  N7  1  0.59367200  0.18734300  0.00000000  1.0
  N  N8  1  0.81265700  0.40632800  0.66666700  1.0

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