CrN2

Traditional Materials TRA

MP-ID: mp-1096901 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

CrN2

MP-ID

mp-1096901

Elements

Sites

Density

2.6151

g/cm³

Volume

203.22

Å³

Cell a

5.5434

Cell b

6.0378

Cell c

6.8401

α Angle

116.06

β Angle

91.26

γ Angle

81.58

Space Group

Point Group

Crystal System

Triclinic

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
14.43	6.1378	100.0	(0,0,1)
16.18	5.4773	84.4	(1,0,0)
16.48	5.3806	94.4	(0,1,-1)
16.54	5.3608	92.5	(0,1,0)
21.22	4.1872	47.7	(1,0,1)
21.35	4.1612	86.7	(1,1,0)
21.83	4.0712	60.9	(1,1,-1)
22.26	3.9931	9.8	(1,0,-1)
24.44	3.6415	2.5	(1,-1,1)
24.95	3.5690	5.6	(1,-1,0)
29.10	3.0689	25.2	(0,0,2)
29.39	3.0393	5.6	(1,1,1)
30.45	2.9360	20.1	(1,1,-2)
31.69	2.8239	37.8	(1,-1,2)
31.96	2.8000	3.1	(1,2,-1)
32.70	2.7387	27.2	(2,0,0)
32.76	2.7335	18.1	(1,0,2)
32.87	2.7248	18.7	(1,-1,-1)
33.30	2.6903	33.1	(0,2,-2)
33.43	2.6804	37.3	(0,2,0)
34.16	2.6244	10.9	(1,0,-2)
34.43	2.6049	13.3	(2,1,0)
34.95	2.5669	6.7	(1,2,0)
35.08	2.5583	8.6	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.10241

eV/atom

Energy/atom

-11.21269

eV/atom

Energy above Hull

0.3971

eV/atom

Uncorrected Energy

-8.5987

eV/atom

Volume/atom

16.93

Å³

c/a Ratio

1.2339

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6191

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (1)

aaadxrew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1096901

Reference Citation

The crystal structure and related material properties of CrN2 were obtained from the Materials Project database (MP-ID: mp-1096901, 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   5.54336969
_cell_length_b   6.03780777
_cell_length_c   6.84007780
_cell_angle_alpha   116.05688946
_cell_angle_beta   91.25667382
_cell_angle_gamma   81.57683082
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrN2
_chemical_formula_sum   'Cr4 N8'
_cell_volume   203.21626802
_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  0.79455500  0.12430500  0.63662200  1.0
  Cr  Cr1  1  0.95756000  0.67552600  0.20523400  1.0
  Cr  Cr2  1  0.30093600  0.31352000  0.99051700  1.0
  Cr  Cr3  1  0.72609800  0.16660300  0.20879000  1.0
  N  N4  1  0.98728400  0.24267900  0.88765400  1.0
  N  N5  1  0.26658500  0.64409500  0.15456700  1.0
  N  N6  1  0.51835800  0.20756200  0.78019600  1.0
  N  N7  1  0.82792000  0.85667800  0.07107200  1.0
  N  N8  1  0.88579200  0.80782200  0.48120700  1.0
  N  N9  1  0.89097300  0.34340100  0.09112600  1.0
  N  N10  1  0.41368800  0.19997300  0.17106400  1.0
  N  N11  1  0.77763200  0.29035600  0.48557200  1.0

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