CrN2

传统材料 TRA

MP-ID: mp-1014993 · Space group: Pa-3 (#205)

Materials Project API

Basic Information

Formula

CrN2

MP-ID

mp-1014993

Elements

Sites

Density

4.9299

g/cm³

Volume

107.80

Å³

Cell a

4.7592

Cell b

4.7592

Cell c

4.7592

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pa-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
32.59	2.7477	57.8	(1,1,1)
37.81	2.3796	100.0	(2,0,0)
42.47	2.1284	3.6	(2,1,0)
46.75	1.9430	3.8	(2,1,1)
54.54	1.6826	48.7	(2,2,0)
64.99	1.4350	43.1	(3,1,1)
68.27	1.3739	13.6	(2,2,2)
71.47	1.3200	1.8	(3,2,0)
74.61	1.2720	2.3	(3,2,1)
80.77	1.1898	3.7	(4,0,0)
89.83	1.0918	16.8	(3,3,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.20270

eV/atom

Energy/atom

-11.31298

eV/atom

Energy above Hull

0.2968

eV/atom

Uncorrected Energy

-8.6989

eV/atom

Volume/atom

8.98

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.6590

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.080330

μB/Å³

Elastic Properties

K_VRH

0.001

GPa

G_VRH

0.000

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

1.641

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

46,052.973

Lame λ

0.000

GPa

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

0.505

Family

Binary Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (5)

aaadpdxu aaadvgiq aaadwxuq aaaeqhrd aaafbfes

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014993

Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1014993, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75922600
_cell_length_b   4.75922600
_cell_length_c   4.75922600
_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   'Cr4 N8'
_cell_volume   107.79757361
_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  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr1  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr2  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0
  N  N4  1  0.08244500  0.91755500  0.41755500  1.0
  N  N5  1  0.91755500  0.41755500  0.08244500  1.0
  N  N6  1  0.41755500  0.08244500  0.91755500  1.0
  N  N7  1  0.58244500  0.58244500  0.58244500  1.0
  N  N8  1  0.91755500  0.08244500  0.58244500  1.0
  N  N9  1  0.08244500  0.58244500  0.91755500  1.0
  N  N10  1  0.58244500  0.91755500  0.08244500  1.0
  N  N11  1  0.41755500  0.41755500  0.41755500  1.0

Get direct link