N2

弹性数据 ELA

MP-ID: mp-999498 · Space group: I2_13 (#199)

Materials Project API

Basic Information

Formula

MP-ID

mp-999498

Elements

Sites

Density

3.4444

g/cm³

Volume

27.01

Å³

Cell a

3.2738

Cell b

3.2738

Cell c

3.2738

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I2_13

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
33.53	2.6730	100.0	(1,0,0)
48.14	1.8901	16.5	(1,1,-1)
59.94	1.5433	21.1	(1,1,0)
70.45	1.3365	1.7	(2,0,0)
80.32	1.1954	13.6	(2,1,-1)
89.89	1.0913	4.1	(1,1,1)

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Energy Properties

Formation Energy/atom

1.46806

eV/atom

Energy/atom

-7.66069

eV/atom

Energy above Hull

1.4681

eV/atom

Uncorrected Energy

-7.6607

eV/atom

Volume/atom

6.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.999

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

273.401

GPa

G_VRH

243.147

GPa

Young's Modulus E

562.646

GPa

Poisson Ratio ν

0.157

Pugh Ratio K/G

1.124

Vickers Hardness Est.

40.368

GPa

Ductility

Ductile

Anisotropy

0.126

Lame λ

111.303

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 1.000

Element Family

Metalloid-Nonmetal

Solute Fraction

0.000

Interstitial Fraction

1.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1260

Homogeneous Poisson ν

0.1570

Debye Temperature

1,454.0

Sound Velocity

9,234.5

m/s

Homogeneity

0.1570

Related Tasks

Related computation task IDs (6)

aaacipmo aaaclnvk aaadwkxb aaaegtrf aaaeogpu aaafsifj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999498

Reference Citation

The crystal structure and related material properties of N2 were obtained from the Materials Project database (MP-ID: mp-999498, 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_N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27379265
_cell_length_b   3.27379265
_cell_length_c   3.27379265
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   N2
_chemical_formula_sum   N4
_cell_volume   27.01043751
_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
  N  N0  1  0.33168315  0.83168315  0.33168315  1.0
  N  N1  1  0.50000000  0.50000000  0.16831685  1.0
  N  N2  1  0.00000000  0.66831685  0.50000000  1.0
  N  N3  1  0.16831685  -0.00000000  -0.00000000  1.0

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