CrN2

传统材料 TRA

MP-ID: mp-1014995 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CrN2

MP-ID

mp-1014995

Elements

Sites

Density

1.5771

g/cm³

Volume

1,010.90

Å³

Cell a

10.0693

Cell b

10.0693

Cell c

10.0693

α Angle

94.51

β Angle

94.51

γ Angle

94.51

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
8.84	10.0014	100.0	(1,0,0)
11.97	7.3948	24.5	(1,0,-1)
13.04	6.7882	3.9	(1,1,0)
14.90	5.9460	14.0	(1,1,-1)
16.61	5.3366	10.5	(1,1,1)
17.74	5.0007	1.2	(2,0,0)
19.15	4.6338	27.5	(2,0,-1)
20.52	4.3274	1.3	(2,1,0)
21.45	4.1424	2.0	(2,1,-1)
23.28	3.8203	10.2	(2,1,1)
24.07	3.6974	8.5	(2,0,-2)
25.69	3.4680	2.1	(2,1,-2)
26.26	3.3941	2.4	(2,2,0)
28.43	3.1399	6.0	(1,1,-3)
28.43	3.1399	12.0	(3,-1,-1)
28.74	3.1064	6.0	(2,2,1)
28.95	3.0847	8.6	(3,1,0)
29.39	3.0392	1.0	(3,1,-1)
30.06	2.9730	1.5	(2,2,-2)
30.94	2.8901	1.2	(3,0,-2)
31.23	2.8639	1.8	(3,1,1)
32.02	2.7950	9.3	(3,-1,-2)
33.56	2.6706	5.5	(3,2,0)
33.59	2.6683	1.2	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.13110

eV/atom

Energy/atom

-11.24138

eV/atom

Energy above Hull

0.3684

eV/atom

Uncorrected Energy

-8.6273

eV/atom

Volume/atom

28.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3553

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000350

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 (3)

aaacftss aaacyxqo aaadrtrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014995

Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1014995, 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…

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Raw CIF Data

# generated using pymatgen
data_CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.06924853
_cell_length_b   10.06924853
_cell_length_c   10.06924871
_cell_angle_alpha   94.51172434
_cell_angle_beta   94.51172434
_cell_angle_gamma   94.51172213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr12 N24'
_cell_volume   1010.89665443
_cell_formula_units_Z   12
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  0.66759600  0.12382000  0.89585700  1.0
  Cr  Cr1  1  0.89585700  0.66759600  0.12382000  1.0
  Cr  Cr2  1  0.12382000  0.89585700  0.66759600  1.0
  Cr  Cr3  1  0.89585700  0.12382000  0.66759600  1.0
  Cr  Cr4  1  0.66759600  0.89585700  0.12382000  1.0
  Cr  Cr5  1  0.12382000  0.66759600  0.89585700  1.0
  Cr  Cr6  1  0.33240400  0.87618000  0.10414300  1.0
  Cr  Cr7  1  0.10414300  0.33240400  0.87618000  1.0
  Cr  Cr8  1  0.87618000  0.10414300  0.33240400  1.0
  Cr  Cr9  1  0.10414300  0.87618000  0.33240400  1.0
  Cr  Cr10  1  0.33240400  0.10414300  0.87618000  1.0
  Cr  Cr11  1  0.87618000  0.33240400  0.10414300  1.0
  N  N12  1  0.75494100  0.10869400  0.75494100  1.0
  N  N13  1  0.75494100  0.75494100  0.10869400  1.0
  N  N14  1  0.10869400  0.75494100  0.75494100  1.0
  N  N15  1  0.24505900  0.89130600  0.24505900  1.0
  N  N16  1  0.24505900  0.24505900  0.89130600  1.0
  N  N17  1  0.89130600  0.24505900  0.24505900  1.0
  N  N18  1  0.50000000  0.14254500  0.85745500  1.0
  N  N19  1  0.85745500  0.50000000  0.14254500  1.0
  N  N20  1  0.14254500  0.85745500  0.50000000  1.0
  N  N21  1  0.85745500  0.14254500  0.50000000  1.0
  N  N22  1  0.50000000  0.85745500  0.14254500  1.0
  N  N23  1  0.14254500  0.50000000  0.85745500  1.0
  N  N24  1  0.67895200  0.98538800  0.98538800  1.0
  N  N25  1  0.98538800  0.67895200  0.98538800  1.0
  N  N26  1  0.98538800  0.98538800  0.67895200  1.0
  N  N27  1  0.32104800  0.01461200  0.01461200  1.0
  N  N28  1  0.01461200  0.32104800  0.01461200  1.0
  N  N29  1  0.01461200  0.01461200  0.32104800  1.0
  N  N30  1  0.74163400  0.25836600  0.00000000  1.0
  N  N31  1  0.00000000  0.74163400  0.25836600  1.0
  N  N32  1  0.25836600  0.00000000  0.74163400  1.0
  N  N33  1  0.00000000  0.25836600  0.74163400  1.0
  N  N34  1  0.74163400  0.00000000  0.25836600  1.0
  N  N35  1  0.25836600  0.74163400  0.00000000  1.0

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