NaN3

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1064715 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

NaN3

MP-ID

mp-1064715

Elements

Sites

Density

2.6172

g/cm³

Volume

41.25

Å³

Cell a

3.7248

Cell b

3.7248

Cell c

6.4954

α Angle

54.30

β Angle

54.30

γ Angle

35.38

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
25.18	3.5362	25.1	(1,1,1)
29.45	3.0329	100.0	(1,1,2)
31.90	2.8051	68.9	(1,1,0)
34.95	2.5672	6.3	(0,0,2)
41.72	2.1651	16.5	(1,1,3)
42.63	2.1209	8.0	(1,0,1)
43.09	2.0994	28.7	(1,0,0)
45.35	1.9997	13.8	(1,1,-1)
50.61	1.8038	35.0	(1,0,-1)
51.70	1.7681	28.4	(2,2,2)
53.54	1.7115	6.6	(0,0,3)
56.56	1.6273	12.5	(2,1,2)
57.67	1.5984	4.0	(2,1,1)
57.86	1.5936	1.7	(1,1,4)
61.11	1.5165	1.6	(2,2,4)
61.49	1.5080	15.1	(2,1,3)
61.57	1.5063	29.2	(1,0,3)
62.20	1.4925	1.6	(1,1,-2)
73.77	1.2845	2.3	(2,2,5)
73.82	1.2836	4.4	(0,0,4)
76.62	1.2436	12.8	(2,1,-1)
80.05	1.1988	5.4	(1,0,-3)
81.43	1.1819	2.8	(3,2,2)
81.46	1.1815	1.3	(2,2,-1)

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Energy Properties

Formation Energy/atom

1.57880

eV/atom

Energy/atom

-6.15881

eV/atom

Energy above Hull

1.7458

eV/atom

Uncorrected Energy

-4.9381

eV/atom

Volume/atom

10.31

Å³

c/a Ratio

1.7439

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1473

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003570

μB/Å³

Elastic Properties

K_VRH

88.221

GPa

G_VRH

50.804

GPa

Young's Modulus E

127.867

GPa

Poisson Ratio ν

0.258

Pugh Ratio K/G

1.736

Vickers Hardness Est.

7.437

GPa

Ductility

Ductile

Anisotropy

3.247

Lame λ

54.352

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.750

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

N · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.2470

Homogeneous Poisson ν

0.2580

Debye Temperature

669.5

Sound Velocity

4,896.2

m/s

Homogeneity

0.2580

Related Tasks

Related computation task IDs (2)

aaacipdg aaadxliq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1064715

Reference Citation

The crystal structure and related material properties of NaN3 were obtained from the Materials Project database (MP-ID: mp-1064715, 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_NaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72475105
_cell_length_b   3.72475105
_cell_length_c   6.49543854
_cell_angle_alpha   54.30021558
_cell_angle_beta   54.30021558
_cell_angle_gamma   35.38290211
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaN3
_chemical_formula_sum   'Na1 N3'
_cell_volume   41.24709383
_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  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.89330500  0.89330500  0.70410900  1.0
  N  N3  1  0.10669500  0.10669500  0.29589100  1.0

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