NaN3

Elasticity Data ELA

MP-ID: mp-1064272 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

NaN3

MP-ID

mp-1064272

Elements

Sites

Density

1.2360

g/cm³

Volume

87.34

Å³

Cell a

4.6210

Cell b

4.6210

Cell c

4.7430

α Angle

68.83

β Angle

68.83

γ Angle

75.96

Space Group

C2/m

Point Group

2/m

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
20.79	4.2732	10.7	(1,0,0)
21.07	4.2161	6.1	(0,0,1)
24.78	3.5930	78.2	(1,0,1)
25.91	3.4394	9.8	(1,1,1)
27.55	3.2377	100.0	(1,1,0)
31.46	2.8437	76.4	(1,-1,0)
34.09	2.6300	14.8	(1,0,-1)
38.86	2.3175	22.8	(1,1,2)
40.45	2.2297	23.5	(2,1,1)
41.19	2.1916	2.6	(2,0,1)
41.65	2.1684	16.5	(1,0,2)
42.30	2.1366	50.9	(2,0,0)
42.90	2.1081	8.5	(0,0,2)
44.92	2.0180	4.9	(2,1,0)
47.16	1.9272	4.4	(2,1,2)
50.14	1.8195	1.6	(2,-1,0)
50.82	1.7965	17.8	(2,0,2)
52.12	1.7547	8.0	(2,-1,1)
53.27	1.7197	10.8	(2,2,2)
54.01	1.6978	13.2	(1,0,-2)
54.16	1.6935	7.6	(1,-1,2)
56.88	1.6188	6.0	(2,2,0)
57.71	1.5974	2.9	(2,-1,-1)
58.39	1.5804	1.2	(1,1,3)

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Energy Properties

Formation Energy/atom

0.79899

eV/atom

Energy/atom

-6.93862

eV/atom

Energy above Hull

0.9660

eV/atom

Uncorrected Energy

-5.7179

eV/atom

Volume/atom

21.83

Å³

c/a Ratio

1.0264

Electronic Properties

Metallic

Non-metal

Band Gap

0.788

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022900

μB/Å³

Elastic Properties

K_VRH

5.642

GPa

G_VRH

3.789

GPa

Young's Modulus E

9.288

GPa

Poisson Ratio ν

0.226

Pugh Ratio K/G

1.489

Vickers Hardness Est.

0.000

GPa

Ductility

Ductile

Anisotropy

14.918

Lame λ

3.116

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.750

Element Family

Metalloid-Nonmetal

Solute Fraction

0.250

Interstitial Fraction

0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

14.9180

Homogeneous Poisson ν

0.2260

Debye Temperature

206.4

Sound Velocity

1,938.4

m/s

Homogeneity

0.2260

Related Tasks

Related computation task IDs (5)

aaacipyf aaadqypl aaadynji aaaeumgt aaafjkaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1064272

Reference Citation

The crystal structure and related material properties of NaN3 were obtained from the Materials Project database (MP-ID: mp-1064272, 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_NaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62095429
_cell_length_b   4.62095429
_cell_length_c   4.74301941
_cell_angle_alpha   68.83426219
_cell_angle_beta   68.83426219
_cell_angle_gamma   75.96203592
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaN3
_chemical_formula_sum   'Na1 N3'
_cell_volume   87.33901092
_cell_formula_units_Z   1
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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.00000000  0.00000000  0.50000000  1.0
  N  N2  1  0.54346900  0.54346900  0.36748600  1.0
  N  N3  1  0.45653100  0.45653100  0.63251400  1.0

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