CrN2

传统材料 TRA

MP-ID: mp-1015026 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

CrN2

MP-ID

mp-1015026

Elements

Sites

Density

2.8965

g/cm³

Volume

183.48

Å³

Cell a

5.7079

Cell b

5.7079

Cell c

5.8501

α Angle

83.58

β Angle

83.58

γ Angle

101.98

Space Group

Point Group

Crystal System

Monoclinic

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
16.03	5.5294	11.4	(1,0,0)
20.02	4.4351	100.0	(1,-1,0)
20.67	4.2975	51.8	(1,0,1)
23.81	3.7369	35.0	(1,0,-1)
25.19	3.5357	83.7	(1,1,0)
25.35	3.5134	16.1	(1,-1,1)
31.07	2.8785	38.1	(0,0,2)
32.38	2.7647	25.6	(2,0,0)
32.83	2.7279	7.8	(2,-1,0)
33.03	2.7123	20.5	(1,0,2)
33.96	2.6395	11.6	(2,0,1)
35.43	2.5333	26.0	(2,-1,1)
36.58	2.4562	5.8	(1,1,2)
37.24	2.4145	8.9	(1,-1,2)
37.44	2.4022	18.2	(2,-1,-1)
39.98	2.2549	5.7	(2,1,1)
40.69	2.2176	1.5	(2,-2,0)
42.05	2.1487	1.2	(2,0,2)
43.74	2.0694	3.7	(2,-2,1)
43.95	2.0602	14.6	(1,1,-2)
44.15	2.0515	1.9	(2,-1,2)
45.25	2.0038	5.1	(2,1,-1)
46.39	1.9575	11.7	(2,1,2)
47.46	1.9155	3.0	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.05412

eV/atom

Energy/atom

-11.16440

eV/atom

Energy above Hull

0.4453

eV/atom

Uncorrected Energy

-8.5504

eV/atom

Volume/atom

15.29

Å³

c/a Ratio

1.0249

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 (2)

aaadehyg aaadvbqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1015026

Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1015026, 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   5.70784948
_cell_length_b   5.70784948
_cell_length_c   5.85014303
_cell_angle_alpha   83.57574774
_cell_angle_beta   83.57574774
_cell_angle_gamma   101.97760257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr4 N8'
_cell_volume   183.47645485
_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  0.04436700  0.96385100  0.99740100  1.0
  Cr  Cr1  1  0.96385100  0.04436700  0.49740100  1.0
  Cr  Cr2  1  0.37282000  0.54360900  0.91551200  1.0
  Cr  Cr3  1  0.54360900  0.37282000  0.41551200  1.0
  N  N4  1  0.27846500  0.15356500  0.46608100  1.0
  N  N5  1  0.15356500  0.27846500  0.96608100  1.0
  N  N6  1  0.89817400  0.86307600  0.28116800  1.0
  N  N7  1  0.86307600  0.89817400  0.78116800  1.0
  N  N8  1  0.48050100  0.55035700  0.62577300  1.0
  N  N9  1  0.55035700  0.48050100  0.12577300  1.0
  N  N10  1  0.26212600  0.79881000  0.96359500  1.0
  N  N11  1  0.79881000  0.26212600  0.46359500  1.0

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