CN2

Elasticity Data ELA

MP-ID: mp-1019086 · Space group: P-42_1m (#113)

Materials Project API

Basic Information

Formula

CN2

MP-ID

mp-1019086

Elements

Sites

Density

2.5506

g/cm³

Volume

52.11

Å³

Cell a

3.3130

Cell b

3.3130

Cell c

4.7480

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-42_1m

Point Group

-42m

Crystal System

Tetragonal

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 11)

2θ	d (Å)	I	hkl
18.69	4.7480	100.0	(0,0,1)
32.97	2.7170	19.4	(1,0,1)
43.06	2.1009	12.3	(1,1,1)
47.09	1.9297	5.9	(1,0,2)
55.07	1.6675	7.8	(1,1,2)
62.71	1.4816	4.2	(2,1,0)
66.06	1.4144	2.2	(2,1,1)
69.15	1.3585	1.5	(2,0,2)
72.01	1.3114	2.1	(1,1,3)
84.70	1.1443	1.4	(2,0,3)
85.36	1.1372	1.8	(2,2,1)

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Energy Properties

Formation Energy/atom

0.37399

eV/atom

Energy/atom

-9.02759

eV/atom

Energy above Hull

0.3740

eV/atom

Uncorrected Energy

-8.0192

eV/atom

Volume/atom

8.69

Å³

c/a Ratio

1.4331

Electronic Properties

Metallic

Non-metal

Band Gap

4.661

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

84.186

GPa

G_VRH

92.215

GPa

Young's Modulus E

202.652

GPa

Poisson Ratio ν

0.099

Pugh Ratio K/G

0.913

Vickers Hardness Est.

28.385

GPa

Ductility

Ductile

Anisotropy

104.803

Lame λ

22.709

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

1.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

104.8030

Homogeneous Poisson ν

0.0990

Debye Temperature

951.6

Sound Velocity

6,572.5

m/s

Homogeneity

0.0990

Related Tasks

Related computation task IDs (6)

aaaclmef aaadaslg aaadnxqu aaadwjxr aaaeojzv aaafxebz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019086

Reference Citation

The crystal structure and related material properties of CN2 were obtained from the Materials Project database (MP-ID: mp-1019086, 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_CN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31300000
_cell_length_b   3.31300000
_cell_length_c   4.74800000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CN2
_chemical_formula_sum   'C2 N4'
_cell_volume   52.11390081
_cell_formula_units_Z   2
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
  C  C0  1  0.50000000  0.50000000  0.00000000  1.0
  C  C1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.15442000  0.34558000  0.16080000  1.0
  N  N3  1  0.34558000  0.84558000  0.83920000  1.0
  N  N4  1  0.84558000  0.65442000  0.16080000  1.0
  N  N5  1  0.65442000  0.15442000  0.83920000  1.0

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