CrN2

传统材料 TRA

MP-ID: mp-1014366 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

CrN2

MP-ID

mp-1014366

Elements

Sites

Density

4.6317

g/cm³

Volume

57.37

Å³

Cell a

4.6507

Cell b

4.6507

Cell c

2.6525

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

Point Group

4/mmm

Crystal System

Tetragonal

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 15)

2θ	d (Å)	I	hkl
27.12	3.2885	100.0	(1,1,0)
38.72	2.3253	12.0	(2,0,0)
39.10	2.3041	46.8	(1,0,1)
43.51	2.0798	3.1	(2,1,0)
43.85	2.0646	8.2	(1,1,1)
55.92	1.6443	16.7	(2,2,0)
56.20	1.6367	48.5	(2,1,1)
63.23	1.4707	10.8	(3,1,0)
70.34	1.3384	16.1	(3,0,1)
71.08	1.3262	4.4	(0,0,2)
77.63	1.2300	7.4	(1,1,2)
83.07	1.1627	3.6	(4,0,0)
83.30	1.1600	6.4	(3,2,1)
84.01	1.1520	2.6	(2,0,2)
89.38	1.0962	3.7	(3,3,0)

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Energy Properties

Formation Energy/atom

0.01523

eV/atom

Energy/atom

-11.09505

eV/atom

Energy above Hull

0.5147

eV/atom

Uncorrected Energy

-8.4810

eV/atom

Volume/atom

9.56

Å³

c/a Ratio

0.5703

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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)

aaadmfkd aaadtqqt aaadyabf aaaesmms aaafxayj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014366

Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1014366, 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   4.65066700
_cell_length_b   4.65066700
_cell_length_c   2.65245000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr2 N4'
_cell_volume   57.36905472
_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  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.79896700  0.20103300  0.50000000  1.0
  N  N3  1  0.20103300  0.79896700  0.50000000  1.0
  N  N4  1  0.29896700  0.29896700  0.00000000  1.0
  N  N5  1  0.70103300  0.70103300  0.00000000  1.0

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