CrN2

传统材料 TRA

MP-ID: mp-1016058 · Space group: Ima2 (#46)

Materials Project API

Basic Information

Formula

CrN2

MP-ID

mp-1016058

Elements

Sites

Density

1.8930

g/cm³

Volume

280.74

Å³

Cell a

7.6671

Cell b

7.6671

Cell c

7.6671

α Angle

137.21

β Angle

106.48

γ Angle

89.00

Space Group

Ima2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

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
12.59	7.0301	100.0	(0,1,-1)
16.21	5.4687	15.1	(1,1,-1)
18.58	4.7766	68.3	(1,-1,0)
19.34	4.5884	4.6	(1,-1,1)
24.75	3.5975	4.1	(2,0,-1)
25.34	3.5150	1.1	(0,2,-2)
26.30	3.3882	34.6	(1,2,-2)
26.41	3.3746	35.3	(2,-1,0)
30.34	2.9459	1.5	(1,-2,2)
32.00	2.7971	11.4	(1,-1,-1)
32.75	2.7344	4.0	(2,2,-2)
33.39	2.6839	13.2	(2,-2,1)
34.51	2.5989	6.4	(2,-1,-1)
35.30	2.5426	22.2	(3,0,-1)
37.91	2.3731	1.9	(2,2,-3)
38.32	2.3489	2.7	(1,3,-3)
39.27	2.2942	2.3	(2,-2,2)
41.88	2.1570	4.4	(3,0,-2)
44.68	2.0284	3.2	(3,-2,0)
46.44	1.9553	1.8	(3,1,-3)
47.47	1.9154	9.2	(0,4,-3)
49.70	1.8344	3.6	(1,-4,3)
49.91	1.8274	3.8	(2,-2,-1)
50.04	1.8229	3.1	(3,3,-3)

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Energy Properties

Formation Energy/atom

-0.13892

eV/atom

Energy/atom

-11.24921

eV/atom

Energy above Hull

0.3605

eV/atom

Uncorrected Energy

-8.6352

eV/atom

Volume/atom

23.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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 (2)

aaadvjsa aaaegcyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016058

Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1016058, 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   7.66705983
_cell_length_b   7.66705983
_cell_length_c   7.66705983
_cell_angle_alpha   137.20767525
_cell_angle_beta   106.48156033
_cell_angle_gamma   88.99568964
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr4 N8'
_cell_volume   280.74180270
_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  0.75553300  0.90027100  0.85363100  1.0
  Cr  Cr1  1  0.24446700  0.09809800  0.14473800  1.0
  Cr  Cr2  1  0.45336000  0.59809800  0.85363100  1.0
  Cr  Cr3  1  0.54664000  0.40027100  0.14473800  1.0
  N  N4  1  0.65934100  0.69181400  0.50064600  1.0
  N  N5  1  0.34065900  0.84130500  0.03247300  1.0
  N  N6  1  0.30883200  0.34130500  0.50064600  1.0
  N  N7  1  0.69116800  0.19181400  0.03247300  1.0
  N  N8  1  0.65884800  0.73867600  0.89752400  1.0
  N  N9  1  0.34115200  0.23867600  0.07982800  1.0
  N  N10  1  0.00000000  0.97441600  0.97441600  1.0
  N  N11  1  0.50000000  0.47441600  0.97441600  1.0

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