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NaN3

Elasticity Data ELA

MP-ID: mp-22003 · Space group: R-3m (#166)

Basic Information

Formula
NaN3
MP-ID
mp-22003
Elements
2
Sites
4
Density
1.8956
g/cm³
Volume
56.95
ų
Cell a
5.4860
Å
Cell b
5.4860
Å
Cell c
5.4860
Å
α Angle
38.29
°
β Angle
38.29
°
γ Angle
38.29
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.47 5.0773 2.1 (1,1,1)
29.25 3.0534 8.9 (1,0,0)
29.25 3.0534 4.5 (0,0,1)
31.00 2.8845 100.0 (1,0,1)
31.00 2.8845 50.0 (1,1,0)
35.36 2.5387 1.6 (2,2,2)
37.28 2.4118 23.8 (2,1,1)
41.45 2.1785 14.2 (2,1,2)
41.45 2.1785 7.1 (2,2,1)
50.74 1.7994 13.9 (1,-1,0)
50.74 1.7994 27.9 (1,0,-1)
51.20 1.7842 14.2 (3,2,2)
54.07 1.6961 1.4 (2,1,0)
54.20 1.6924 1.3 (3,3,3)
56.65 1.6248 2.0 (3,2,3)
60.66 1.5267 9.8 (2,0,0)
60.66 1.5267 4.9 (0,0,2)
63.36 1.4680 1.5 (3,1,2)
64.62 1.4422 2.6 (2,0,2)
64.62 1.4422 1.3 (2,2,0)
67.51 1.3874 3.9 (3,1,1)
68.57 1.3685 6.1 (4,3,3)
74.80 1.2693 3.0 (4,4,4)
74.96 1.2670 2.4 (3,1,3)
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Energy Properties

Formation Energy/atom
-0.16525
eV/atom
Energy/atom
-7.90286
eV/atom
Energy above Hull
0.0017
eV/atom
Uncorrected Energy
-7.9029
eV/atom
Volume/atom
14.24
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.027
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
25.560
GPa
GVRH
10.625
GPa
Young's Modulus E
27.996
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.406
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
3.066
Lame λ
18.477
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 AU
3.0660
Homogeneous Poisson ν
0.3170
Debye Temperature
325.5
K
Sound Velocity
2,650.4
m/s
Homogeneity
0.3170

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-22003
Reference Citation

The crystal structure and related material properties of NaN3 were obtained from the Materials Project database (MP-ID: mp-22003, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NaN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48599440
_cell_length_b   5.48599440
_cell_length_c   5.48599469
_cell_angle_alpha   38.29494007
_cell_angle_beta   38.29494007
_cell_angle_gamma   38.29494947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaN3
_chemical_formula_sum   'Na1 N3'
_cell_volume   56.94868247
_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  0.00255305  0.00255305  0.00255305  1.0
  N  N1  1  0.42543581  0.42543581  0.42543581  1.0
  N  N2  1  0.50281214  0.50281214  0.50281214  1.0
  N  N3  1  0.58019900  0.58019900  0.58019900  1.0
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