CrN2

传统材料 TRA

MP-ID: mp-1015582 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

CrN2

MP-ID

mp-1015582

Elements

Sites

Density

4.4904

g/cm³

Volume

118.35

Å³

Cell a

4.4052

Cell b

4.8177

Cell c

5.5764

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

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
25.77	3.4567	100.0	(1,0,1)
31.86	2.8086	28.2	(1,1,1)
32.10	2.7882	5.8	(0,0,2)
37.26	2.4132	17.0	(0,1,2)
37.33	2.4089	10.4	(0,2,0)
40.98	2.2026	4.7	(2,0,0)
42.72	2.1165	9.1	(1,1,2)
42.79	2.1135	3.8	(1,2,0)
45.92	1.9763	29.8	(1,2,1)
50.04	1.8228	4.7	(0,2,2)
52.98	1.7284	4.2	(2,0,2)
56.57	1.6269	23.4	(2,1,2)
56.62	1.6255	16.2	(2,2,0)
57.08	1.6137	20.0	(1,1,3)
63.92	1.4564	4.4	(1,3,1)
65.76	1.4200	3.4	(3,0,1)
66.59	1.4043	2.7	(2,2,2)
67.14	1.3941	2.4	(0,0,4)
67.28	1.3916	9.5	(0,3,2)
68.94	1.3621	3.6	(3,1,1)
70.29	1.3392	4.4	(0,1,4)
78.13	1.2233	6.7	(3,2,1)
79.59	1.2044	1.4	(0,4,0)
81.88	1.1765	1.8	(2,3,2)

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Energy Properties

Formation Energy/atom

0.00367

eV/atom

Energy/atom

-11.10661

eV/atom

Energy above Hull

0.5031

eV/atom

Uncorrected Energy

-8.4926

eV/atom

Volume/atom

9.86

Å³

c/a Ratio

1.2659

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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)

aaadoizb aaadvctn aaadyswy aaaepyvv aaafbgrk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1015582

Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1015582, 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   4.40521300
_cell_length_b   4.81774200
_cell_length_c   5.57642500
_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   118.34946980
_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  0.00000000  0.25000000  0.91670000  1.0
  Cr  Cr1  1  0.50000000  0.75000000  0.58330000  1.0
  Cr  Cr2  1  0.00000000  0.75000000  0.08330000  1.0
  Cr  Cr3  1  0.50000000  0.25000000  0.41670000  1.0
  N  N4  1  0.28025600  0.42474400  0.63646200  1.0
  N  N5  1  0.21974400  0.92474400  0.86353800  1.0
  N  N6  1  0.78025600  0.57525600  0.86353800  1.0
  N  N7  1  0.71974400  0.07525600  0.63646200  1.0
  N  N8  1  0.71974400  0.57525600  0.36353800  1.0
  N  N9  1  0.78025600  0.07525600  0.13646200  1.0
  N  N10  1  0.21974400  0.42474400  0.13646200  1.0
  N  N11  1  0.28025600  0.92474400  0.36353800  1.0

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